Molecule SMILES: CC1CC1C1=CNN=C1
Rotational constants A, B, C (GHz): 3.57284, 1.07718, 1.01916
Dipole moment mu (Debye): 2.3002
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1249.5075
Zero-point vibrational energy (Hartree): 0.161604
Internal energy at 0 K (Hartree): -382.081597
Internal energy at 298.15 K (Hartree): -382.073317
Enthalpy at 298.15 K (Hartree): -382.072373
Free energy at 298.15 K (Hartree): -382.1158
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1872.3243311691
Atomization energy at 298.15 K (kcal/mol): -1884.0154513481
Atomization enthalpy at 298.15 K (kcal/mol): -1894.684359366
Atomization free energy at 298.15 K (kcal/mol): -1744.1719331531