Molecule SMILES: ON=C1CC2CCC12
Rotational constants A, B, C (GHz): 4.83996, 1.43892, 1.2722
Dipole moment mu (Debye): 0.9635
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 979.5217
Zero-point vibrational energy (Hartree): 0.14239
Internal energy at 0 K (Hartree): -363.794188
Internal energy at 298.15 K (Hartree): -363.786831
Enthalpy at 298.15 K (Hartree): -363.785887
Free energy at 298.15 K (Hartree): -363.826182
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1608.091586431
Atomization energy at 298.15 K (kcal/mol): -1618.58416442
Atomization enthalpy at 298.15 K (kcal/mol): -1628.067707937
Atomization free energy at 298.15 K (kcal/mol): -1494.417703572