Molecule SMILES: OC1C2CCCC2C1=O
Rotational constants A, B, C (GHz): 2.59701, 1.56725, 1.20896
Dipole moment mu (Debye): 2.2184
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1074.6735
Zero-point vibrational energy (Hartree): 0.160365
Internal energy at 0 K (Hartree): -423.044421
Internal energy at 298.15 K (Hartree): -423.036269
Enthalpy at 298.15 K (Hartree): -423.035325
Free energy at 298.15 K (Hartree): -423.07733
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1873.1953136611
Atomization energy at 298.15 K (kcal/mol): -1884.9667549921
Atomization enthalpy at 298.15 K (kcal/mol): -1895.63566301
Atomization free energy at 298.15 K (kcal/mol): -1744.335085493