Molecule SMILES: C1C=CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.02128, 2.55095, 1.72258
Dipole moment mu (Debye): 1.3332
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 800.3019
Zero-point vibrational energy (Hartree): 0.145359
Internal energy at 0 K (Hartree): -326.70137
Internal energy at 298.15 K (Hartree): -326.694895
Enthalpy at 298.15 K (Hartree): -326.69395
Free energy at 298.15 K (Hartree): -326.73155
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1686.523308832
Atomization energy at 298.15 K (kcal/mol): -1697.569977268
Atomization enthalpy at 298.15 K (kcal/mol): -1707.052893276
Atomization free energy at 298.15 K (kcal/mol): -1571.9671483191