Molecule SMILES: OC1C=CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.79292, 1.29617, 1.09286
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1075.6486
Zero-point vibrational energy (Hartree): 0.12574
Internal energy at 0 K (Hartree): -437.911644
Internal energy at 298.15 K (Hartree): -437.904106
Enthalpy at 298.15 K (Hartree): -437.903162
Free energy at 298.15 K (Hartree): -437.943768
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1641.6149997381
Atomization energy at 298.15 K (kcal/mol): -1651.1054458541
Atomization enthalpy at 298.15 K (kcal/mol): -1659.995365857
Atomization free energy at 298.15 K (kcal/mol): -1532.0105127441