Molecule SMILES: N=C1OC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.51327, 1.48735, 1.19221
Dipole moment mu (Debye): 2.5334
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 989.9163
Zero-point vibrational energy (Hartree): 0.102469
Internal energy at 0 K (Hartree): -436.706551
Internal energy at 298.15 K (Hartree): -436.699765
Enthalpy at 298.15 K (Hartree): -436.698821
Free energy at 298.15 K (Hartree): -436.738036
Heat capacity at 298.15 K (cal/mol K): 25.899
Atomization energy at 0 K (kcal/mol): -1513.259916315
Atomization energy at 298.15 K (kcal/mol): -1521.445143711
Atomization enthalpy at 298.15 K (kcal/mol): -1529.149071704
Atomization free energy at 298.15 K (kcal/mol): -1416.6254128421