Molecule SMILES: CC1=C(C=CN1)C1CN1
Rotational constants A, B, C (GHz): 2.84375, 1.36977, 0.97819
Dipole moment mu (Debye): 3.6895
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1212.8429
Zero-point vibrational energy (Hartree): 0.16109
Internal energy at 0 K (Hartree): -382.083127
Internal energy at 298.15 K (Hartree): -382.074459
Enthalpy at 298.15 K (Hartree): -382.073515
Free energy at 298.15 K (Hartree): -382.11721
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1873.284419939
Atomization energy at 298.15 K (kcal/mol): -1884.7320666261
Atomization enthalpy at 298.15 K (kcal/mol): -1895.400974644
Atomization free energy at 298.15 K (kcal/mol): -1745.0567208431