Molecule SMILES: COC(CO)C1(C)CC1
Rotational constants A, B, C (GHz): 1.97071, 1.41301, 1.06873
Dipole moment mu (Debye): 2.0461
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1284.1677
Zero-point vibrational energy (Hartree): 0.203638
Internal energy at 0 K (Hartree): -425.399607
Internal energy at 298.15 K (Hartree): -425.389015
Enthalpy at 298.15 K (Hartree): -425.388071
Free energy at 298.15 K (Hartree): -425.435541
Heat capacity at 298.15 K (cal/mol K): 39.007
Atomization energy at 0 K (kcal/mol): -2095.3924855071
Atomization energy at 298.15 K (kcal/mol): -2109.187015854
Atomization enthalpy at 298.15 K (kcal/mol): -2122.227907892
Atomization free energy at 298.15 K (kcal/mol): -1941.68854852