Molecule SMILES: CC1C2NC2C=C1C#N
Rotational constants A, B, C (GHz): 3.11246, 1.38748, 1.06372
Dipole moment mu (Debye): 5.3127
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1116.4896
Zero-point vibrational energy (Hartree): 0.137637
Internal energy at 0 K (Hartree): -380.873955
Internal energy at 298.15 K (Hartree): -380.866123
Enthalpy at 298.15 K (Hartree): -380.865178
Free energy at 298.15 K (Hartree): -380.906258
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1742.3697273051
Atomization energy at 298.15 K (kcal/mol): -1752.5648660281
Atomization enthalpy at 298.15 K (kcal/mol): -1762.047154527
Atomization free energy at 298.15 K (kcal/mol): -1626.396023961