Molecule SMILES: CC1=CNC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.96912, 1.3174, 0.94368
Dipole moment mu (Debye): 3.786
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1222.162
Zero-point vibrational energy (Hartree): 0.148443
Internal energy at 0 K (Hartree): -439.143089
Internal energy at 298.15 K (Hartree): -439.134609
Enthalpy at 298.15 K (Hartree): -439.133665
Free energy at 298.15 K (Hartree): -439.175976
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1786.506200329
Atomization energy at 298.15 K (kcal/mol): -1797.1826384551
Atomization enthalpy at 298.15 K (kcal/mol): -1807.258550468
Atomization free energy at 298.15 K (kcal/mol): -1664.00954093