Molecule SMILES: COC1(CO)CC1(C)O
Rotational constants A, B, C (GHz): 2.24856, 1.37603, 1.01137
Dipole moment mu (Debye): 2.7759
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1253.9851
Zero-point vibrational energy (Hartree): 0.178496
Internal energy at 0 K (Hartree): -461.328414
Internal energy at 298.15 K (Hartree): -461.317627
Enthalpy at 298.15 K (Hartree): -461.316683
Free energy at 298.15 K (Hartree): -461.363632
Heat capacity at 298.15 K (cal/mol K): 39.627
Atomization energy at 0 K (kcal/mol): -1914.3850044211
Atomization energy at 298.15 K (kcal/mol): -1926.2794375161
Atomization enthalpy at 298.15 K (kcal/mol): -1938.1343375441
Atomization free energy at 298.15 K (kcal/mol): -1773.34670909