Molecule SMILES: CC1CC1N1C=CN=C1
Rotational constants A, B, C (GHz): 3.59028, 1.19514, 1.05304
Dipole moment mu (Debye): 3.9995
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1192.6467
Zero-point vibrational energy (Hartree): 0.161422
Internal energy at 0 K (Hartree): -382.093299
Internal energy at 298.15 K (Hartree): -382.085203
Enthalpy at 298.15 K (Hartree): -382.084259
Free energy at 298.15 K (Hartree): -382.126485
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1879.667441487
Atomization energy at 298.15 K (kcal/mol): -1891.474023322
Atomization enthalpy at 298.15 K (kcal/mol): -1902.14293134
Atomization free energy at 298.15 K (kcal/mol): -1750.876866818