Molecule SMILES: CC12NC1C=CC21CC1
Rotational constants A, B, C (GHz): 2.43017, 1.87022, 1.33136
Dipole moment mu (Debye): 1.5959
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1032.4353
Zero-point vibrational energy (Hartree): 0.17195
Internal energy at 0 K (Hartree): -365.984283
Internal energy at 298.15 K (Hartree): -365.976385
Enthalpy at 298.15 K (Hartree): -365.975441
Free energy at 298.15 K (Hartree): -366.016073
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1959.863091687
Atomization energy at 298.15 K (kcal/mol): -1972.683100557
Atomization enthalpy at 298.15 K (kcal/mol): -1983.94500458
Atomization free energy at 298.15 K (kcal/mol): -1823.819140487