Molecule SMILES: c1c2c(c(o1)N)C=CC2
Rotational constants A, B, C (GHz): 3.42163, 1.55403, 1.07708
Dipole moment mu (Debye): 1.4003
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.1723
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1065.7933
Zero-point vibrational energy (Hartree): 0.126793
Internal energy at 0 K (Hartree): -400.780552
Internal energy at 298.15 K (Hartree): -400.773298
Enthalpy at 298.15 K (Hartree): -400.772353
Free energy at 298.15 K (Hartree): -400.811989
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1696.029442673
Atomization energy at 298.15 K (kcal/mol): -1705.6987288541
Atomization enthalpy at 298.15 K (kcal/mol): -1714.588021348
Atomization free energy at 298.15 K (kcal/mol): -1586.249880668