Molecule SMILES: CC12C3C4C1C=CC2N34
Rotational constants A, B, C (GHz): 2.47786, 2.3227, 1.82287
Dipole moment mu (Debye): 1.8247
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 856.0553
Zero-point vibrational energy (Hartree): 0.149602
Internal energy at 0 K (Hartree): -364.754998
Internal energy at 298.15 K (Hartree): -364.748451
Enthalpy at 298.15 K (Hartree): -364.747507
Free energy at 298.15 K (Hartree): -364.785367
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1816.3273105361
Atomization energy at 298.15 K (kcal/mol): -1828.2179785771
Atomization enthalpy at 298.15 K (kcal/mol): -1838.29389059
Atomization free energy at 298.15 K (kcal/mol): -1692.7626308191