Molecule SMILES: CC1(CO)OC1CCO
Rotational constants A, B, C (GHz): 4.48731, 0.68081, 0.64462
Dipole moment mu (Debye): 1.0404
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1762.7699
Zero-point vibrational energy (Hartree): 0.179776
Internal energy at 0 K (Hartree): -461.33771
Internal energy at 298.15 K (Hartree): -461.327031
Enthalpy at 298.15 K (Hartree): -461.326087
Free energy at 298.15 K (Hartree): -461.374124
Heat capacity at 298.15 K (cal/mol K): 38.118
Atomization energy at 0 K (kcal/mol): -1920.2183280851
Atomization energy at 298.15 K (kcal/mol): -1932.180532152
Atomization enthalpy at 298.15 K (kcal/mol): -1944.03543218
Atomization free energy at 298.15 K (kcal/mol): -1779.930533518