Molecule SMILES: CC1C2C1C1(CO1)C2O
Rotational constants A, B, C (GHz): 2.77098, 1.37553, 1.1236
Dipole moment mu (Debye): 2.2646
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1155.2117
Zero-point vibrational energy (Hartree): 0.158176
Internal energy at 0 K (Hartree): -422.973464
Internal energy at 298.15 K (Hartree): -422.964926
Enthalpy at 298.15 K (Hartree): -422.963982
Free energy at 298.15 K (Hartree): -423.006409
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1828.669157548
Atomization energy at 298.15 K (kcal/mol): -1840.1983804051
Atomization enthalpy at 298.15 K (kcal/mol): -1850.867288423
Atomization free energy at 298.15 K (kcal/mol): -1699.8315197041