Molecule SMILES: c1nc2c(o1)C=CCC2
Rotational constants A, B, C (GHz): 3.61795, 1.60876, 1.14231
Dipole moment mu (Debye): 1.5992
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1018.9422
Zero-point vibrational energy (Hartree): 0.127913
Internal energy at 0 K (Hartree): -400.801171
Internal energy at 298.15 K (Hartree): -400.794582
Enthalpy at 298.15 K (Hartree): -400.793638
Free energy at 298.15 K (Hartree): -400.832119
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1708.9680507441
Atomization energy at 298.15 K (kcal/mol): -1719.05463041
Atomization enthalpy at 298.15 K (kcal/mol): -1727.944550413
Atomization free energy at 298.15 K (kcal/mol): -1598.881636838