Molecule SMILES: CC1=CC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.11705, 1.67859, 1.22863
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1037.0358
Zero-point vibrational energy (Hartree): 0.149267
Internal energy at 0 K (Hartree): -364.788071
Internal energy at 298.15 K (Hartree): -364.780644
Enthalpy at 298.15 K (Hartree): -364.7797
Free energy at 298.15 K (Hartree): -364.819904
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1837.0809156931
Atomization energy at 298.15 K (kcal/mol): -1848.4193758141
Atomization enthalpy at 298.15 K (kcal/mol): -1858.495287827
Atomization free energy at 298.15 K (kcal/mol): -1714.4349091521