Molecule SMILES: C1C2CC1C1=NNC=C21
Rotational constants A, B, C (GHz): 4.06921, 1.59085, 1.38335
Dipole moment mu (Debye): 1.8758
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 942.7303
Zero-point vibrational energy (Hartree): 0.141022
Internal energy at 0 K (Hartree): -380.850308
Internal energy at 298.15 K (Hartree): -380.8441
Enthalpy at 298.15 K (Hartree): -380.843156
Free energy at 298.15 K (Hartree): -380.880625
Heat capacity at 298.15 K (cal/mol K): 26.088
Atomization energy at 0 K (kcal/mol): -1727.531021982
Atomization energy at 298.15 K (kcal/mol): -1738.7452353211
Atomization enthalpy at 298.15 K (kcal/mol): -1748.228151329
Atomization free energy at 298.15 K (kcal/mol): -1610.3110857641