Molecule SMILES: CC1C2NC2C2NC12C
Rotational constants A, B, C (GHz): 2.44984, 1.79468, 1.33832
Dipole moment mu (Debye): 2.5155
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1051.0202
Zero-point vibrational energy (Hartree): 0.18401
Internal energy at 0 K (Hartree): -383.228985
Internal energy at 298.15 K (Hartree): -383.220742
Enthalpy at 298.15 K (Hartree): -383.219798
Free energy at 298.15 K (Hartree): -383.261134
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1964.4690077471
Atomization energy at 298.15 K (kcal/mol): -1977.960451247
Atomization enthalpy at 298.15 K (kcal/mol): -1989.815351275
Atomization free energy at 298.15 K (kcal/mol): -1821.6567444731