Molecule SMILES: CC1=C(O)C=CC(=N)O1
Rotational constants A, B, C (GHz): 2.95402, 1.44485, 0.97653
Dipole moment mu (Debye): 3.3914
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1154.4067
Zero-point vibrational energy (Hartree): 0.123552
Internal energy at 0 K (Hartree): -437.921739
Internal energy at 298.15 K (Hartree): -437.913138
Enthalpy at 298.15 K (Hartree): -437.912193
Free energy at 298.15 K (Hartree): -437.955056
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1647.9497030931
Atomization energy at 298.15 K (kcal/mol): -1656.773107142
Atomization enthalpy at 298.15 K (kcal/mol): -1665.662399636
Atomization free energy at 298.15 K (kcal/mol): -1539.0938343361