Molecule SMILES: C1C=CC23CC=CC12N3
Rotational constants A, B, C (GHz): 3.23866, 1.78854, 1.50005
Dipole moment mu (Debye): 1.5696
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 927.8872
Zero-point vibrational energy (Hartree): 0.15067
Internal energy at 0 K (Hartree): -364.799184
Internal energy at 298.15 K (Hartree): -364.792605
Enthalpy at 298.15 K (Hartree): -364.791661
Free energy at 298.15 K (Hartree): -364.829611
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1844.0544232101
Atomization energy at 298.15 K (kcal/mol): -1855.9250109631
Atomization enthalpy at 298.15 K (kcal/mol): -1866.000922976
Atomization free energy at 298.15 K (kcal/mol): -1720.5261390151