Molecule SMILES: ON=C1C2CCC1OC2
Rotational constants A, B, C (GHz): 2.78931, 1.41323, 1.37045
Dipole moment mu (Debye): 1.4215
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1038.1662
Zero-point vibrational energy (Hartree): 0.149734
Internal energy at 0 K (Hartree): -439.044706
Internal energy at 298.15 K (Hartree): -439.037199
Enthalpy at 298.15 K (Hartree): -439.036254
Free energy at 298.15 K (Hartree): -439.076633
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1724.7699823821
Atomization energy at 298.15 K (kcal/mol): -1736.056986765
Atomization enthalpy at 298.15 K (kcal/mol): -1746.132271269
Atomization free energy at 298.15 K (kcal/mol): -1601.6709143431