Molecule SMILES: OC1CC1C1COC1=O
Rotational constants A, B, C (GHz): 2.87975, 1.41133, 1.11941
Dipole moment mu (Debye): 4.2065
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1090.6483
Zero-point vibrational energy (Hartree): 0.136404
Internal energy at 0 K (Hartree): -458.965477
Internal energy at 298.15 K (Hartree): -458.957559
Enthalpy at 298.15 K (Hartree): -458.956615
Free energy at 298.15 K (Hartree): -458.998242
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1687.3240103161
Atomization energy at 298.15 K (kcal/mol): -1697.4645557561
Atomization enthalpy at 298.15 K (kcal/mol): -1706.9474717641
Atomization free energy at 298.15 K (kcal/mol): -1571.4883589521