Molecule SMILES: COCC1=CCC(=O)C1
Rotational constants A, B, C (GHz): 5.60163, 0.75328, 0.67511
Dipole moment mu (Debye): 3.1837
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1642.1821
Zero-point vibrational energy (Hartree): 0.157472
Internal energy at 0 K (Hartree): -423.048403
Internal energy at 298.15 K (Hartree): -423.039125
Enthalpy at 298.15 K (Hartree): -423.038181
Free energy at 298.15 K (Hartree): -423.08353
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -1875.6940544991
Atomization energy at 298.15 K (kcal/mol): -1886.7589206961
Atomization enthalpy at 298.15 K (kcal/mol): -1897.427828714
Atomization free energy at 298.15 K (kcal/mol): -1748.2256412931