Molecule SMILES: CC1C2C3C2N2C3C12C
Rotational constants A, B, C (GHz): 2.51938, 2.12699, 1.46077
Dipole moment mu (Debye): 1.7112
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 965.6555
Zero-point vibrational energy (Hartree): 0.171942
Internal energy at 0 K (Hartree): -365.965883
Internal energy at 298.15 K (Hartree): -365.958312
Enthalpy at 298.15 K (Hartree): -365.957368
Free energy at 298.15 K (Hartree): -365.997328
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1948.3169260871
Atomization energy at 298.15 K (kcal/mol): -1961.3421304
Atomization enthalpy at 298.15 K (kcal/mol): -1972.604034423
Atomization free energy at 298.15 K (kcal/mol): -1812.056484282