Molecule SMILES: C1C=CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.27002, 2.01077, 1.58443
Dipole moment mu (Debye): 1.863
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 874.0965
Zero-point vibrational energy (Hartree): 0.151986
Internal energy at 0 K (Hartree): -364.767786
Internal energy at 298.15 K (Hartree): -364.761797
Enthalpy at 298.15 K (Hartree): -364.760853
Free energy at 298.15 K (Hartree): -364.797794
Heat capacity at 298.15 K (cal/mol K): 25.836
Atomization energy at 0 K (kcal/mol): -1824.3518956281
Atomization energy at 298.15 K (kcal/mol): -1836.5927136911
Atomization enthalpy at 298.15 K (kcal/mol): -1846.668625704
Atomization free energy at 298.15 K (kcal/mol): -1700.5606851621