Molecule SMILES: COCC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.05949, 1.08601, 0.95832
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1303.4628
Zero-point vibrational energy (Hartree): 0.157525
Internal energy at 0 K (Hartree): -460.077924
Internal energy at 298.15 K (Hartree): -460.069036
Enthalpy at 298.15 K (Hartree): -460.068092
Free energy at 298.15 K (Hartree): -460.112265
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1757.5428949251
Atomization energy at 298.15 K (kcal/mol): -1768.8518621231
Atomization enthalpy at 298.15 K (kcal/mol): -1779.520770141
Atomization free energy at 298.15 K (kcal/mol): -1629.3252359731