Molecule SMILES: CC1=C2C3C4C2C(C1)N34
Rotational constants A, B, C (GHz): 3.48052, 1.82053, 1.53845
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 910.1373
Zero-point vibrational energy (Hartree): 0.147906
Internal energy at 0 K (Hartree): -364.676748
Internal energy at 298.15 K (Hartree): -364.669793
Enthalpy at 298.15 K (Hartree): -364.668849
Free energy at 298.15 K (Hartree): -364.707758
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1767.224731286
Atomization energy at 298.15 K (kcal/mol): -1778.8593756551
Atomization enthalpy at 298.15 K (kcal/mol): -1788.935287668
Atomization free energy at 298.15 K (kcal/mol): -1644.0622848381