Molecule SMILES: C1C2C3C1N1C3C=CC21
Rotational constants A, B, C (GHz): 3.78077, 2.01686, 1.75645
Dipole moment mu (Debye): 1.7183
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 825.4721
Zero-point vibrational energy (Hartree): 0.152244
Internal energy at 0 K (Hartree): -364.761241
Internal energy at 298.15 K (Hartree): -364.755727
Enthalpy at 298.15 K (Hartree): -364.754783
Free energy at 298.15 K (Hartree): -364.790647
Heat capacity at 298.15 K (cal/mol K): 24.985
Atomization energy at 0 K (kcal/mol): -1820.244849223
Atomization energy at 298.15 K (kcal/mol): -1832.783734061
Atomization enthalpy at 298.15 K (kcal/mol): -1842.859646074
Atomization free energy at 298.15 K (kcal/mol): -1696.075878339