Molecule SMILES: CN1C(CO)C(O)C1=O
Rotational constants A, B, C (GHz): 2.16986, 1.48271, 0.96816
Dipole moment mu (Debye): 2.8008
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1209.29
Zero-point vibrational energy (Hartree): 0.145863
Internal energy at 0 K (Hartree): -476.229529
Internal energy at 298.15 K (Hartree): -476.219436
Enthalpy at 298.15 K (Hartree): -476.218492
Free energy at 298.15 K (Hartree): -476.264947
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1704.0722255261
Atomization energy at 298.15 K (kcal/mol): -1713.735864126
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8117761391
Atomization free energy at 298.15 K (kcal/mol): -1582.907767734