Molecule SMILES: NC(=O)C12COCC1O2
Rotational constants A, B, C (GHz): 3.42245, 1.34308, 1.11204
Dipole moment mu (Debye): 2.8845
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1076.5717
Zero-point vibrational energy (Hartree): 0.124747
Internal energy at 0 K (Hartree): -475.038394
Internal energy at 298.15 K (Hartree): -475.030459
Enthalpy at 298.15 K (Hartree): -475.029515
Free energy at 298.15 K (Hartree): -475.071032
Heat capacity at 298.15 K (cal/mol K): 29.806
Atomization energy at 0 K (kcal/mol): -1584.475912725
Atomization energy at 298.15 K (kcal/mol): -1593.716610259
Atomization enthalpy at 298.15 K (kcal/mol): -1602.606530262
Atomization free energy at 298.15 K (kcal/mol): -1474.937941685