Molecule SMILES: CC1(O)CC1C(=O)CO
Rotational constants A, B, C (GHz): 3.33558, 0.91121, 0.8654
Dipole moment mu (Debye): 3.4678
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1407.8212
Zero-point vibrational energy (Hartree): 0.155977
Internal energy at 0 K (Hartree): -460.167481
Internal energy at 298.15 K (Hartree): -460.157613
Enthalpy at 298.15 K (Hartree): -460.156669
Free energy at 298.15 K (Hartree): -460.202327
Heat capacity at 298.15 K (cal/mol K): 36.367
Atomization energy at 0 K (kcal/mol): -1813.7407184381
Atomization energy at 298.15 K (kcal/mol): -1824.4347268161
Atomization enthalpy at 298.15 K (kcal/mol): -1835.1036348341
Atomization free energy at 298.15 K (kcal/mol): -1685.8399515311