Molecule SMILES: CC1C2C3N4C1C2C34C
Rotational constants A, B, C (GHz): 4.30717, 1.3641, 1.32958
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1061.1796
Zero-point vibrational energy (Hartree): 0.171564
Internal energy at 0 K (Hartree): -365.938859
Internal energy at 298.15 K (Hartree): -365.931212
Enthalpy at 298.15 K (Hartree): -365.930268
Free energy at 298.15 K (Hartree): -365.970485
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1931.359122871
Atomization energy at 298.15 K (kcal/mol): -1944.3366365001
Atomization enthalpy at 298.15 K (kcal/mol): -1955.598540523
Atomization free energy at 298.15 K (kcal/mol): -1795.212260195