Molecule SMILES: COC(C)(C=O)C1CO1
Rotational constants A, B, C (GHz): 1.97851, 1.46355, 1.13651
Dipole moment mu (Debye): 1.7185
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1180.0861
Zero-point vibrational energy (Hartree): 0.154979
Internal energy at 0 K (Hartree): -460.130016
Internal energy at 298.15 K (Hartree): -460.119934
Enthalpy at 298.15 K (Hartree): -460.118989
Free energy at 298.15 K (Hartree): -460.165464
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -1790.2310937531
Atomization energy at 298.15 K (kcal/mol): -1800.790815205
Atomization enthalpy at 298.15 K (kcal/mol): -1811.459095714
Atomization free energy at 298.15 K (kcal/mol): -1662.708087264