Molecule SMILES: CN1C(=O)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.49047, 1.61, 1.01827
Dipole moment mu (Debye): 0.8189
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1113.3702
Zero-point vibrational energy (Hartree): 0.124165
Internal energy at 0 K (Hartree): -475.104839
Internal energy at 298.15 K (Hartree): -475.09609
Enthalpy at 298.15 K (Hartree): -475.095145
Free energy at 298.15 K (Hartree): -475.139199
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1626.1707482301
Atomization energy at 298.15 K (kcal/mol): -1634.900653438
Atomization enthalpy at 298.15 K (kcal/mol): -1643.789945932
Atomization free energy at 298.15 K (kcal/mol): -1517.7133476881