Molecule SMILES: c1c(n2c(n1)C=CC2)O
Rotational constants A, B, C (GHz): 3.27972, 1.73973, 1.14488
Dipole moment mu (Debye): 3.0227
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 992.666
Zero-point vibrational energy (Hartree): 0.115513
Internal energy at 0 K (Hartree): -416.848938
Internal energy at 298.15 K (Hartree): -416.842018
Enthalpy at 298.15 K (Hartree): -416.841074
Free energy at 298.15 K (Hartree): -416.880121
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1590.338101803
Atomization energy at 298.15 K (kcal/mol): -1599.3277957371
Atomization enthalpy at 298.15 K (kcal/mol): -1607.624719735
Atomization free energy at 298.15 K (kcal/mol): -1486.776526479