Molecule SMILES: ON=C1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.5293, 1.05795, 0.89811
Dipole moment mu (Debye): 1.8978
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1281.1376
Zero-point vibrational energy (Hartree): 0.148578
Internal energy at 0 K (Hartree): -401.898817
Internal energy at 298.15 K (Hartree): -401.891004
Enthalpy at 298.15 K (Hartree): -401.89006
Free energy at 298.15 K (Hartree): -401.931169
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1769.899174644
Atomization energy at 298.15 K (kcal/mol): -1780.9947887821
Atomization enthalpy at 298.15 K (kcal/mol): -1791.070700795
Atomization free energy at 298.15 K (kcal/mol): -1647.322821602