Molecule SMILES: CC1(CN1)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.6343, 1.2665, 1.02963
Dipole moment mu (Debye): 1.1587
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1168.3143
Zero-point vibrational energy (Hartree): 0.149929
Internal energy at 0 K (Hartree): -398.128398
Internal energy at 298.15 K (Hartree): -398.120364
Enthalpy at 298.15 K (Hartree): -398.11942
Free energy at 298.15 K (Hartree): -398.161259
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1753.088208534
Atomization energy at 298.15 K (kcal/mol): -1764.044515674
Atomization enthalpy at 298.15 K (kcal/mol): -1774.120427687
Atomization free energy at 298.15 K (kcal/mol): -1630.471067407