Molecule SMILES: c1nc2c(o1)C=CC2
Rotational constants A, B, C (GHz): 5.21099, 2.19103, 1.55728
Dipole moment mu (Debye): 1.5811
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 752.0293
Zero-point vibrational energy (Hartree): 0.098338
Internal energy at 0 K (Hartree): -361.491674
Internal energy at 298.15 K (Hartree): -361.486168
Enthalpy at 298.15 K (Hartree): -361.485223
Free energy at 298.15 K (Hartree): -361.521115
Heat capacity at 298.15 K (cal/mol K): 21.761
Atomization energy at 0 K (kcal/mol): -1418.946568633
Atomization energy at 298.15 K (kcal/mol): -1427.0464548051
Atomization enthalpy at 298.15 K (kcal/mol): -1434.157386793
Atomization free energy at 298.15 K (kcal/mol): -1330.4125788411