Molecule SMILES: CC1=CC2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.51447, 1.90824, 1.43995
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 963.0293
Zero-point vibrational energy (Hartree): 0.148986
Internal energy at 0 K (Hartree): -401.912394
Internal energy at 298.15 K (Hartree): -401.904928
Enthalpy at 298.15 K (Hartree): -401.903984
Free energy at 298.15 K (Hartree): -401.943963
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1778.4188643371
Atomization energy at 298.15 K (kcal/mol): -1789.7322240981
Atomization enthalpy at 298.15 K (kcal/mol): -1799.808136111
Atomization free energy at 298.15 K (kcal/mol): -1655.3511717481