Molecule SMILES: CC12OC1CC=C2C=O
Rotational constants A, B, C (GHz): 2.70023, 1.57999, 1.12403
Dipole moment mu (Debye): 3.8049
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1081.1148
Zero-point vibrational energy (Hartree): 0.13476
Internal energy at 0 K (Hartree): -421.837074
Internal energy at 298.15 K (Hartree): -421.82896
Enthalpy at 298.15 K (Hartree): -421.828016
Free energy at 298.15 K (Hartree): -421.869668
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1743.425824952
Atomization energy at 298.15 K (kcal/mol): -1753.4440061371
Atomization enthalpy at 298.15 K (kcal/mol): -1762.926922145
Atomization free energy at 298.15 K (kcal/mol): -1627.738893221