Molecule SMILES: OC1C2OC1C2NC=O
Rotational constants A, B, C (GHz): 4.79666, 0.91746, 0.84146
Dipole moment mu (Debye): 2.8423
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1322.641
Zero-point vibrational energy (Hartree): 0.123926
Internal energy at 0 K (Hartree): -474.96419
Internal energy at 298.15 K (Hartree): -474.956233
Enthalpy at 298.15 K (Hartree): -474.955288
Free energy at 298.15 K (Hartree): -474.99781
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1537.9122348891
Atomization energy at 298.15 K (kcal/mol): -1547.139127225
Atomization enthalpy at 298.15 K (kcal/mol): -1556.028419719
Atomization free energy at 298.15 K (kcal/mol): -1428.990477687