Molecule SMILES: COC1(CO)C(C)C1C
Rotational constants A, B, C (GHz): 2.07404, 1.25824, 1.16912
Dipole moment mu (Debye): 1.4569
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1277.1976
Zero-point vibrational energy (Hartree): 0.202522
Internal energy at 0 K (Hartree): -425.399261
Internal energy at 298.15 K (Hartree): -425.387992
Enthalpy at 298.15 K (Hartree): -425.387048
Free energy at 298.15 K (Hartree): -425.435237
Heat capacity at 298.15 K (cal/mol K): 40.438
Atomization energy at 0 K (kcal/mol): -2095.1753673931
Atomization energy at 298.15 K (kcal/mol): -2108.545074147
Atomization enthalpy at 298.15 K (kcal/mol): -2121.585966185
Atomization free energy at 298.15 K (kcal/mol): -1941.497785784