Molecule SMILES: O=CN1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.70917, 1.07214, 0.91784
Dipole moment mu (Debye): 4.3994
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1257.237
Zero-point vibrational energy (Hartree): 0.149367
Internal energy at 0 K (Hartree): -401.952334
Internal energy at 298.15 K (Hartree): -401.94463
Enthalpy at 298.15 K (Hartree): -401.943686
Free energy at 298.15 K (Hartree): -401.984888
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1803.481573797
Atomization energy at 298.15 K (kcal/mol): -1814.6455864161
Atomization enthalpy at 298.15 K (kcal/mol): -1824.721498429
Atomization free energy at 298.15 K (kcal/mol): -1681.031977573