Molecule SMILES: ON=C1CC2C=CCC12
Rotational constants A, B, C (GHz): 3.38403, 1.23736, 1.07609
Dipole moment mu (Debye): 0.7497
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1153.7641
Zero-point vibrational energy (Hartree): 0.148582
Internal energy at 0 K (Hartree): -401.908839
Internal energy at 298.15 K (Hartree): -401.901095
Enthalpy at 298.15 K (Hartree): -401.900151
Free energy at 298.15 K (Hartree): -401.941327
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1776.188069842
Atomization energy at 298.15 K (kcal/mol): -1787.3269821011
Atomization enthalpy at 298.15 K (kcal/mol): -1797.402894114
Atomization free energy at 298.15 K (kcal/mol): -1653.697058024