Molecule SMILES: CC1CNC2=C1NC=C2
Rotational constants A, B, C (GHz): 2.94308, 1.5924, 1.07796
Dipole moment mu (Debye): 1.8617
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.1646
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1121.9428
Zero-point vibrational energy (Hartree): 0.162867
Internal energy at 0 K (Hartree): -382.098517
Internal energy at 298.15 K (Hartree): -382.090681
Enthalpy at 298.15 K (Hartree): -382.089737
Free energy at 298.15 K (Hartree): -382.130598
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -1882.941783449
Atomization energy at 298.15 K (kcal/mol): -1894.9115176241
Atomization enthalpy at 298.15 K (kcal/mol): -1905.580425642
Atomization free energy at 298.15 K (kcal/mol): -1753.4578113351