Molecule SMILES: CC1C2C3C4C1N2C34C
Rotational constants A, B, C (GHz): 4.38926, 1.35252, 1.32899
Dipole moment mu (Debye): 1.6637
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1062.2435
Zero-point vibrational energy (Hartree): 0.17164
Internal energy at 0 K (Hartree): -365.935751
Internal energy at 298.15 K (Hartree): -365.928082
Enthalpy at 298.15 K (Hartree): -365.927137
Free energy at 298.15 K (Hartree): -365.967427
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1929.408824899
Atomization energy at 298.15 K (kcal/mol): -1942.3725333301
Atomization enthalpy at 298.15 K (kcal/mol): -1953.633809844
Atomization free energy at 298.15 K (kcal/mol): -1793.2933376731