Molecule SMILES: CC1CC1C1=CON=N1
Rotational constants A, B, C (GHz): 3.6256, 1.09026, 1.04654
Dipole moment mu (Debye): 3.8014
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1201.3283
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -417.976389
Internal energy at 298.15 K (Hartree): -417.968304
Enthalpy at 298.15 K (Hartree): -417.96736
Free energy at 298.15 K (Hartree): -418.010204
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1669.9721314481
Atomization energy at 298.15 K (kcal/mol): -1680.0078828851
Atomization enthalpy at 298.15 K (kcal/mol): -1689.490798893
Atomization free energy at 298.15 K (kcal/mol): -1554.6911980401