Molecule SMILES: ON=C1C2CC1OCC2
Rotational constants A, B, C (GHz): 2.77774, 1.39496, 1.32344
Dipole moment mu (Debye): 1.3066
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1055.4088
Zero-point vibrational energy (Hartree): 0.149128
Internal energy at 0 K (Hartree): -439.020383
Internal energy at 298.15 K (Hartree): -439.012765
Enthalpy at 298.15 K (Hartree): -439.01182
Free energy at 298.15 K (Hartree): -439.052364
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1709.507080975
Atomization energy at 298.15 K (kcal/mol): -1720.7244318591
Atomization enthalpy at 298.15 K (kcal/mol): -1730.799716363
Atomization free energy at 298.15 K (kcal/mol): -1586.4418984221