Molecule SMILES: OC1C=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.16412, 1.45135, 1.027
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1071.6835
Zero-point vibrational energy (Hartree): 0.101125
Internal energy at 0 K (Hartree): -473.868031
Internal energy at 298.15 K (Hartree): -473.860509
Enthalpy at 298.15 K (Hartree): -473.859565
Free energy at 298.15 K (Hartree): -473.900336
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1477.9142168721
Atomization energy at 298.15 K (kcal/mol): -1485.636970135
Atomization enthalpy at 298.15 K (kcal/mol): -1493.340898128
Atomization free energy at 298.15 K (kcal/mol): -1381.538247107