Molecule SMILES: OC1CC(C=O)=CC1=O
Rotational constants A, B, C (GHz): 3.57006, 1.07929, 0.85022
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.1083
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1262.6981
Zero-point vibrational energy (Hartree): 0.111649
Internal energy at 0 K (Hartree): -457.802871
Internal energy at 298.15 K (Hartree): -457.794682
Enthalpy at 298.15 K (Hartree): -457.793738
Free energy at 298.15 K (Hartree): -457.836192
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1585.6299017761
Atomization energy at 298.15 K (kcal/mol): -1593.8232867891
Atomization enthalpy at 298.15 K (kcal/mol): -1602.1202107871
Atomization free energy at 298.15 K (kcal/mol): -1483.5141071881