Molecule SMILES: CC1OC2(CO)CC12O
Rotational constants A, B, C (GHz): 2.62592, 1.25537, 1.00815
Dipole moment mu (Debye): 2.2732
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1235.0171
Zero-point vibrational energy (Hartree): 0.156793
Internal energy at 0 K (Hartree): -460.112887
Internal energy at 298.15 K (Hartree): -460.10343
Enthalpy at 298.15 K (Hartree): -460.102486
Free energy at 298.15 K (Hartree): -460.147177
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -1779.4824920921
Atomization energy at 298.15 K (kcal/mol): -1790.434406669
Atomization enthalpy at 298.15 K (kcal/mol): -1801.103314687
Atomization free energy at 298.15 K (kcal/mol): -1651.232830181