Molecule SMILES: OC1C2NC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.53486, 1.61392, 1.30832
Dipole moment mu (Debye): 3.9167
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 990.6293
Zero-point vibrational energy (Hartree): 0.124953
Internal energy at 0 K (Hartree): -475.017285
Internal energy at 298.15 K (Hartree): -475.009526
Enthalpy at 298.15 K (Hartree): -475.008582
Free energy at 298.15 K (Hartree): -475.04913
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1571.2298252441
Atomization energy at 298.15 K (kcal/mol): -1580.580964362
Atomization enthalpy at 298.15 K (kcal/mol): -1589.470884365
Atomization free energy at 298.15 K (kcal/mol): -1461.194239567