Molecule SMILES: ON=C1CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.71354, 1.51804, 1.15197
Dipole moment mu (Debye): 1.2738
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1082.479
Zero-point vibrational energy (Hartree): 0.148248
Internal energy at 0 K (Hartree): -439.03727
Internal energy at 298.15 K (Hartree): -439.02939
Enthalpy at 298.15 K (Hartree): -439.028446
Free energy at 298.15 K (Hartree): -439.069297
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1720.103825458
Atomization energy at 298.15 K (kcal/mol): -1731.156768984
Atomization enthalpy at 298.15 K (kcal/mol): -1741.232680997
Atomization free energy at 298.15 K (kcal/mol): -1597.0675083191