Molecule SMILES: CC1=NNC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.44918, 0.98154, 0.85821
Dipole moment mu (Debye): 1.3276
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1362.5873
Zero-point vibrational energy (Hartree): 0.149753
Internal energy at 0 K (Hartree): -398.129997
Internal energy at 298.15 K (Hartree): -398.12154
Enthalpy at 298.15 K (Hartree): -398.120596
Free energy at 298.15 K (Hartree): -398.164155
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1754.091595425
Atomization energy at 298.15 K (kcal/mol): -1764.782466258
Atomization enthalpy at 298.15 K (kcal/mol): -1774.858378271
Atomization free energy at 298.15 K (kcal/mol): -1632.288333471