Molecule SMILES: O=CCC1CC1N1CC1
Rotational constants A, B, C (GHz): 4.01243, 0.77438, 0.70284
Dipole moment mu (Debye): 3.8811
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1615.5463
Zero-point vibrational energy (Hartree): 0.169246
Internal energy at 0 K (Hartree): -403.107223
Internal energy at 298.15 K (Hartree): -403.097946
Enthalpy at 298.15 K (Hartree): -403.097002
Free energy at 298.15 K (Hartree): -403.142677
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1900.333195384
Atomization energy at 298.15 K (kcal/mol): -1912.287241834
Atomization enthalpy at 298.15 K (kcal/mol): -1923.549145857
Atomization free energy at 298.15 K (kcal/mol): -1766.332413488