Molecule SMILES: OC1C(OC=N)C1C=O
Rotational constants A, B, C (GHz): 3.13578, 1.1204, 0.99594
Dipole moment mu (Debye): 4.7568
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1199.5366
Zero-point vibrational energy (Hartree): 0.122698
Internal energy at 0 K (Hartree): -475.002078
Internal energy at 298.15 K (Hartree): -474.993353
Enthalpy at 298.15 K (Hartree): -474.992408
Free energy at 298.15 K (Hartree): -475.036187
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1561.687295881
Atomization energy at 298.15 K (kcal/mol): -1570.432261305
Atomization enthalpy at 298.15 K (kcal/mol): -1579.321553799
Atomization free energy at 298.15 K (kcal/mol): -1453.07239058