Molecule SMILES: CC1=CNC=C1C1CN1
Rotational constants A, B, C (GHz): 2.79436, 1.35419, 0.96776
Dipole moment mu (Debye): 2.9931
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1225.7894
Zero-point vibrational energy (Hartree): 0.161084
Internal energy at 0 K (Hartree): -382.081548
Internal energy at 298.15 K (Hartree): -382.072862
Enthalpy at 298.15 K (Hartree): -382.071918
Free energy at 298.15 K (Hartree): -382.115687
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1872.293583228
Atomization energy at 298.15 K (kcal/mol): -1883.729934753
Atomization enthalpy at 298.15 K (kcal/mol): -1894.398842771
Atomization free energy at 298.15 K (kcal/mol): -1744.101024636