Molecule SMILES: O=C1CC2CCC2=CN1
Rotational constants A, B, C (GHz): 3.78135, 1.30323, 1.01406
Dipole moment mu (Debye): 3.3412
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1149.9498
Zero-point vibrational energy (Hartree): 0.150254
Internal energy at 0 K (Hartree): -401.983737
Internal energy at 298.15 K (Hartree): -401.976266
Enthalpy at 298.15 K (Hartree): -401.975322
Free energy at 298.15 K (Hartree): -402.015681
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1823.1872389241
Atomization energy at 298.15 K (kcal/mol): -1834.49746114
Atomization enthalpy at 298.15 K (kcal/mol): -1844.573373153
Atomization free energy at 298.15 K (kcal/mol): -1700.3548622101