Molecule SMILES: CC12NC1CC1NC21
Rotational constants A, B, C (GHz): 3.48293, 2.15377, 1.76305
Dipole moment mu (Debye): 2.6368
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 821.7036
Zero-point vibrational energy (Hartree): 0.15594
Internal energy at 0 K (Hartree): -343.938701
Internal energy at 298.15 K (Hartree): -343.931903
Enthalpy at 298.15 K (Hartree): -343.930959
Free energy at 298.15 K (Hartree): -343.969137
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1686.503856053
Atomization energy at 298.15 K (kcal/mol): -1698.235764317
Atomization enthalpy at 298.15 K (kcal/mol): -1708.312303839
Atomization free energy at 298.15 K (kcal/mol): -1565.114750039