Molecule SMILES: CC1CC2NC2C2CN12
Rotational constants A, B, C (GHz): 2.79803, 1.62186, 1.22504
Dipole moment mu (Debye): 1.9008
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1083.3467
Zero-point vibrational energy (Hartree): 0.185354
Internal energy at 0 K (Hartree): -383.227611
Internal energy at 298.15 K (Hartree): -383.219845
Enthalpy at 298.15 K (Hartree): -383.218901
Free energy at 298.15 K (Hartree): -383.25945
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1963.6068103811
Atomization energy at 298.15 K (kcal/mol): -1977.3975756741
Atomization enthalpy at 298.15 K (kcal/mol): -1989.252475702
Atomization free energy at 298.15 K (kcal/mol): -1820.6000193171