Molecule SMILES: ON=C1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.11588, 1.51262, 1.34275
Dipole moment mu (Debye): 2.5002
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 980.0196
Zero-point vibrational energy (Hartree): 0.124918
Internal energy at 0 K (Hartree): -437.781455
Internal energy at 298.15 K (Hartree): -437.774503
Enthalpy at 298.15 K (Hartree): -437.773559
Free energy at 298.15 K (Hartree): -437.812734
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1559.920230537
Atomization energy at 298.15 K (kcal/mol): -1569.778396927
Atomization enthalpy at 298.15 K (kcal/mol): -1578.66831693
Atomization free energy at 298.15 K (kcal/mol): -1449.785498438