Molecule SMILES: OC1C2CC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.73645, 1.43111, 1.25874
Dipole moment mu (Debye): 2.2653
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1044.9179
Zero-point vibrational energy (Hartree): 0.13487
Internal energy at 0 K (Hartree): -458.940021
Internal energy at 298.15 K (Hartree): -458.931879
Enthalpy at 298.15 K (Hartree): -458.930935
Free energy at 298.15 K (Hartree): -458.972605
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1671.3501412121
Atomization energy at 298.15 K (kcal/mol): -1681.350124636
Atomization enthalpy at 298.15 K (kcal/mol): -1690.833040644
Atomization free energy at 298.15 K (kcal/mol): -1555.400910719