Molecule SMILES: CCN1CC1C1NC1C
Rotational constants A, B, C (GHz): 3.99603, 0.81652, 0.73022
Dipole moment mu (Debye): 2.3868
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1656.5974
Zero-point vibrational energy (Hartree): 0.205024
Internal energy at 0 K (Hartree): -384.415422
Internal energy at 298.15 K (Hartree): -384.405306
Enthalpy at 298.15 K (Hartree): -384.404362
Free energy at 298.15 K (Hartree): -384.451343
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -2081.117283266
Atomization energy at 298.15 K (kcal/mol): -2095.2105078971
Atomization enthalpy at 298.15 K (kcal/mol): -2108.251399935
Atomization free energy at 298.15 K (kcal/mol): -1927.3010221681