Molecule SMILES: CC12C=CC3C(O)C1N23
Rotational constants A, B, C (GHz): 2.98216, 1.64315, 1.45585
Dipole moment mu (Debye): 1.4711
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 974.4402
Zero-point vibrational energy (Hartree): 0.14824
Internal energy at 0 K (Hartree): -401.907329
Internal energy at 298.15 K (Hartree): -401.899715
Enthalpy at 298.15 K (Hartree): -401.898771
Free energy at 298.15 K (Hartree): -401.938886
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1775.2405312521
Atomization energy at 298.15 K (kcal/mol): -1786.4610196811
Atomization enthalpy at 298.15 K (kcal/mol): -1796.536931694
Atomization free energy at 298.15 K (kcal/mol): -1652.1653085551