Molecule SMILES: OC1=COC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.12992, 1.51092, 1.02017
Dipole moment mu (Debye): 5.0383
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1042.2863
Zero-point vibrational energy (Hartree): 0.076367
Internal energy at 0 K (Hartree): -509.782632
Internal energy at 298.15 K (Hartree): -509.774929
Enthalpy at 298.15 K (Hartree): -509.773985
Free energy at 298.15 K (Hartree): -509.815476
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1287.9923429321
Atomization energy at 298.15 K (kcal/mol): -1293.823784069
Atomization enthalpy at 298.15 K (kcal/mol): -1300.341720052
Atomization free energy at 298.15 K (kcal/mol): -1205.0695386181