Molecule SMILES: OC1=C(O)C=CC(=N)O1
Rotational constants A, B, C (GHz): 3.08583, 1.4535, 0.98809
Dipole moment mu (Debye): 3.0876
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1100.9612
Zero-point vibrational energy (Hartree): 0.10032
Internal energy at 0 K (Hartree): -473.852313
Internal energy at 298.15 K (Hartree): -473.844227
Enthalpy at 298.15 K (Hartree): -473.843283
Free energy at 298.15 K (Hartree): -473.884761
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1468.0510304101
Atomization energy at 298.15 K (kcal/mol): -1475.419868597
Atomization enthalpy at 298.15 K (kcal/mol): -1483.12379659
Atomization free energy at 298.15 K (kcal/mol): -1371.7647944321