Molecule SMILES: OC1CC1C1OC1C=O
Rotational constants A, B, C (GHz): 3.35384, 1.03351, 0.89492
Dipole moment mu (Debye): 3.8606
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1296.0359
Zero-point vibrational energy (Hartree): 0.133468
Internal energy at 0 K (Hartree): -458.919793
Internal energy at 298.15 K (Hartree): -458.910952
Enthalpy at 298.15 K (Hartree): -458.910008
Free energy at 298.15 K (Hartree): -458.953994
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1658.6568891601
Atomization energy at 298.15 K (kcal/mol): -1668.2182437931
Atomization enthalpy at 298.15 K (kcal/mol): -1677.7011598011
Atomization free energy at 298.15 K (kcal/mol): -1543.72234072