Molecule SMILES: CC1COC1(CO)CO
Rotational constants A, B, C (GHz): 2.33515, 1.31639, 1.10643
Dipole moment mu (Debye): 3.7048
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1216.6968
Zero-point vibrational energy (Hartree): 0.181712
Internal energy at 0 K (Hartree): -461.337871
Internal energy at 298.15 K (Hartree): -461.328139
Enthalpy at 298.15 K (Hartree): -461.327195
Free energy at 298.15 K (Hartree): -461.372716
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1920.3193570341
Atomization energy at 298.15 K (kcal/mol): -1932.8758121241
Atomization enthalpy at 298.15 K (kcal/mol): -1944.730712152
Atomization free energy at 298.15 K (kcal/mol): -1779.0470008461