Molecule SMILES: CC1=NC(CO)C(=O)O1
Rotational constants A, B, C (GHz): 2.30668, 1.42953, 0.93022
Dipole moment mu (Debye): 3.1466
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1219.8511
Zero-point vibrational energy (Hartree): 0.12373
Internal energy at 0 K (Hartree): -475.078699
Internal energy at 298.15 K (Hartree): -475.070139
Enthalpy at 298.15 K (Hartree): -475.069195
Free energy at 298.15 K (Hartree): -475.112351
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1609.76766297
Atomization energy at 298.15 K (kcal/mol): -1618.616167379
Atomization enthalpy at 298.15 K (kcal/mol): -1627.506087382
Atomization free energy at 298.15 K (kcal/mol): -1500.865986056