Molecule SMILES: C1CN1C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.78568, 1.01508, 0.82239
Dipole moment mu (Debye): 3.3889
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1343.963
Zero-point vibrational energy (Hartree): 0.122004
Internal energy at 0 K (Hartree): -475.021239
Internal energy at 298.15 K (Hartree): -475.012021
Enthalpy at 298.15 K (Hartree): -475.011077
Free energy at 298.15 K (Hartree): -475.056279
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1573.7109958301
Atomization energy at 298.15 K (kcal/mol): -1582.146599317
Atomization enthalpy at 298.15 K (kcal/mol): -1591.03651932
Atomization free energy at 298.15 K (kcal/mol): -1465.6803014081