Molecule SMILES: ON=C1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.94302, 1.29608, 1.14577
Dipole moment mu (Debye): 1.0439
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1087.3252
Zero-point vibrational energy (Hartree): 0.149515
Internal energy at 0 K (Hartree): -401.889632
Internal energy at 298.15 K (Hartree): -401.882484
Enthalpy at 298.15 K (Hartree): -401.88154
Free energy at 298.15 K (Hartree): -401.921059
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1764.135504479
Atomization energy at 298.15 K (kcal/mol): -1775.648412102
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7243241149
Atomization free energy at 298.15 K (kcal/mol): -1640.9787056121