Molecule SMILES: ON=C1C2CC2(O)C1O
Rotational constants A, B, C (GHz): 3.10258, 1.2696, 1.07141
Dipole moment mu (Debye): 1.6465
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1121.0254
Zero-point vibrational energy (Hartree): 0.122253
Internal energy at 0 K (Hartree): -474.936118
Internal energy at 298.15 K (Hartree): -474.927499
Enthalpy at 298.15 K (Hartree): -474.926555
Free energy at 298.15 K (Hartree): -474.969057
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -1520.2968022411
Atomization energy at 298.15 K (kcal/mol): -1529.108283619
Atomization enthalpy at 298.15 K (kcal/mol): -1537.998203622
Atomization free energy at 298.15 K (kcal/mol): -1410.9477114101