Molecule SMILES: C1CC1OC=O
Rotational constants A, B, C (GHz): 13.07302, 1.97457, 1.86172
Dipole moment mu (Debye): 3.9549
Isotropic polarizability alpha (Bohr^3): 47.46
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 647.0438
Zero-point vibrational energy (Hartree): 0.09542
Internal energy at 0 K (Hartree): -306.370119
Internal energy at 298.15 K (Hartree): -306.364013
Enthalpy at 298.15 K (Hartree): -306.363068
Free energy at 298.15 K (Hartree): -306.400339
Heat capacity at 298.15 K (cal/mol K): 20.641
Atomization energy at 0 K (kcal/mol): -1162.294132615
Atomization energy at 298.15 K (kcal/mol): -1169.127705625
Atomization enthalpy at 298.15 K (kcal/mol): -1175.646896626
Atomization free energy at 298.15 K (kcal/mol): -1085.869811505