Molecule SMILES: C1C2CC1C1=NC=CN21
Rotational constants A, B, C (GHz): 4.08147, 1.65353, 1.43423
Dipole moment mu (Debye): 3.9934
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 922.5493
Zero-point vibrational energy (Hartree): 0.140638
Internal energy at 0 K (Hartree): -380.87
Internal energy at 298.15 K (Hartree): -380.863813
Enthalpy at 298.15 K (Hartree): -380.862868
Free energy at 298.15 K (Hartree): -380.9012
Heat capacity at 298.15 K (cal/mol K): 25.408
Atomization energy at 0 K (kcal/mol): -1739.88792921
Atomization energy at 298.15 K (kcal/mol): -1751.1153202381
Atomization enthalpy at 298.15 K (kcal/mol): -1760.597608737
Atomization free energy at 298.15 K (kcal/mol): -1623.2220834391