Molecule SMILES: COC(CO)C1CCC1
Rotational constants A, B, C (GHz): 2.25871, 1.2094, 0.94789
Dipole moment mu (Debye): 2.081
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1368.5719
Zero-point vibrational energy (Hartree): 0.205107
Internal energy at 0 K (Hartree): -425.40066
Internal energy at 298.15 K (Hartree): -425.390551
Enthalpy at 298.15 K (Hartree): -425.389606
Free energy at 298.15 K (Hartree): -425.436149
Heat capacity at 298.15 K (cal/mol K): 36.993
Atomization energy at 0 K (kcal/mol): -2096.0532524841
Atomization energy at 298.15 K (kcal/mol): -2110.150869678
Atomization enthalpy at 298.15 K (kcal/mol): -2123.191134207
Atomization free energy at 298.15 K (kcal/mol): -1942.0700739921