Molecule SMILES: O=CC1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.36322, 1.21986, 0.9178
Dipole moment mu (Debye): 3.2475
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1185.0554
Zero-point vibrational energy (Hartree): 0.111936
Internal energy at 0 K (Hartree): -457.812119
Internal energy at 298.15 K (Hartree): -457.804222
Enthalpy at 298.15 K (Hartree): -457.803278
Free energy at 298.15 K (Hartree): -457.845331
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1591.4331050081
Atomization energy at 298.15 K (kcal/mol): -1599.809722649
Atomization enthalpy at 298.15 K (kcal/mol): -1608.106646647
Atomization free energy at 298.15 K (kcal/mol): -1489.2489119391