Molecule SMILES: NC(=O)C12CC(O)C1O2
Rotational constants A, B, C (GHz): 4.06713, 1.12638, 0.96448
Dipole moment mu (Debye): 2.5488
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1182.607
Zero-point vibrational energy (Hartree): 0.123489
Internal energy at 0 K (Hartree): -475.015155
Internal energy at 298.15 K (Hartree): -475.006737
Enthalpy at 298.15 K (Hartree): -475.005793
Free energy at 298.15 K (Hartree): -475.048354
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1569.893231074
Atomization energy at 298.15 K (kcal/mol): -1578.830841761
Atomization enthalpy at 298.15 K (kcal/mol): -1587.720761764
Atomization free energy at 298.15 K (kcal/mol): -1460.707292583