Molecule SMILES: CC12CN3C4C1C2C34C
Rotational constants A, B, C (GHz): 3.50746, 1.48977, 1.40483
Dipole moment mu (Debye): 1.5768
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1034.2722
Zero-point vibrational energy (Hartree): 0.171598
Internal energy at 0 K (Hartree): -365.969305
Internal energy at 298.15 K (Hartree): -365.961582
Enthalpy at 298.15 K (Hartree): -365.960637
Free energy at 298.15 K (Hartree): -366.000846
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1950.464261885
Atomization energy at 298.15 K (kcal/mol): -1963.3940848301
Atomization enthalpy at 298.15 K (kcal/mol): -1974.655361344
Atomization free energy at 298.15 K (kcal/mol): -1814.264060944