Molecule SMILES: O=CC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.1939, 2.16692, 1.47019
Dipole moment mu (Debye): 5.3998
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 803.7733
Zero-point vibrational energy (Hartree): 0.082551
Internal energy at 0 K (Hartree): -418.47437
Internal energy at 298.15 K (Hartree): -418.467684
Enthalpy at 298.15 K (Hartree): -418.46674
Free energy at 298.15 K (Hartree): -418.505602
Heat capacity at 298.15 K (cal/mol K): 23.954
Atomization energy at 0 K (kcal/mol): -1283.6832386291
Atomization energy at 298.15 K (kcal/mol): -1290.1534839281
Atomization enthalpy at 298.15 K (kcal/mol): -1296.67204742
Atomization free energy at 298.15 K (kcal/mol): -1202.754657917