Molecule SMILES: CN1C(C=O)C(O)C1=O
Rotational constants A, B, C (GHz): 1.99964, 1.7801, 1.16106
Dipole moment mu (Debye): 3.7376
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1072.6531
Zero-point vibrational energy (Hartree): 0.12202
Internal energy at 0 K (Hartree): -475.040315
Internal energy at 298.15 K (Hartree): -475.030903
Enthalpy at 298.15 K (Hartree): -475.029959
Free energy at 298.15 K (Hartree): -475.075635
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1585.6813575141
Atomization energy at 298.15 K (kcal/mol): -1593.995224255
Atomization enthalpy at 298.15 K (kcal/mol): -1602.885144258
Atomization free energy at 298.15 K (kcal/mol): -1477.826365612