Molecule SMILES: CC1NC1CN1CC1C
Rotational constants A, B, C (GHz): 3.37624, 0.85378, 0.7676
Dipole moment mu (Debye): 0.6605
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1602.1409
Zero-point vibrational energy (Hartree): 0.205085
Internal energy at 0 K (Hartree): -384.415812
Internal energy at 298.15 K (Hartree): -384.405721
Enthalpy at 298.15 K (Hartree): -384.404777
Free energy at 298.15 K (Hartree): -384.451635
Heat capacity at 298.15 K (cal/mol K): 37.161
Atomization energy at 0 K (kcal/mol): -2081.362011776
Atomization energy at 298.15 K (kcal/mol): -2095.4709241321
Atomization enthalpy at 298.15 K (kcal/mol): -2108.51181617
Atomization free energy at 298.15 K (kcal/mol): -1927.484254796