Molecule SMILES: C1CC1C12CC1C1CN21
Rotational constants A, B, C (GHz): 3.2962, 1.37519, 1.21976
Dipole moment mu (Debye): 1.3355
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1106.8766
Zero-point vibrational energy (Hartree): 0.17159
Internal energy at 0 K (Hartree): -365.90913
Internal energy at 298.15 K (Hartree): -365.901461
Enthalpy at 298.15 K (Hartree): -365.900517
Free energy at 298.15 K (Hartree): -365.941294
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1912.7039078101
Atomization energy at 298.15 K (kcal/mol): -1925.6676162411
Atomization enthalpy at 298.15 K (kcal/mol): -1936.929520264
Atomization free energy at 298.15 K (kcal/mol): -1776.8946449761