Molecule SMILES: COC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.3884, 1.43545, 1.36587
Dipole moment mu (Debye): 2.9985
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 977.7
Zero-point vibrational energy (Hartree): 0.127291
Internal energy at 0 K (Hartree): -420.853925
Internal energy at 298.15 K (Hartree): -420.845353
Enthalpy at 298.15 K (Hartree): -420.844409
Free energy at 298.15 K (Hartree): -420.886986
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1521.1721772961
Atomization energy at 298.15 K (kcal/mol): -1530.013151597
Atomization enthalpy at 298.15 K (kcal/mol): -1538.903699109
Atomization free energy at 298.15 K (kcal/mol): -1414.649387001