Molecule SMILES: CC1CN2CC2C2NC12
Rotational constants A, B, C (GHz): 2.29291, 1.90222, 1.39499
Dipole moment mu (Debye): 2.0544
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1025.0966
Zero-point vibrational energy (Hartree): 0.185706
Internal energy at 0 K (Hartree): -383.220357
Internal energy at 298.15 K (Hartree): -383.212567
Enthalpy at 298.15 K (Hartree): -383.211623
Free energy at 298.15 K (Hartree): -383.252236
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1959.054860095
Atomization energy at 298.15 K (kcal/mol): -1972.830565172
Atomization enthalpy at 298.15 K (kcal/mol): -1984.6854652
Atomization free energy at 298.15 K (kcal/mol): -1816.073169391