Molecule SMILES: CC12C=CC3=CCN1C23
Rotational constants A, B, C (GHz): 2.87693, 2.03117, 1.42818
Dipole moment mu (Debye): 1.336
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 937.7363
Zero-point vibrational energy (Hartree): 0.147921
Internal energy at 0 K (Hartree): -364.725566
Internal energy at 298.15 K (Hartree): -364.718297
Enthalpy at 298.15 K (Hartree): -364.717353
Free energy at 298.15 K (Hartree): -364.756654
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1797.8584656481
Atomization energy at 298.15 K (kcal/mol): -1809.2960721911
Atomization enthalpy at 298.15 K (kcal/mol): -1819.371984204
Atomization free energy at 298.15 K (kcal/mol): -1674.7449649021