Molecule SMILES: OCC12C(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.21321, 1.5577, 1.2689
Dipole moment mu (Debye): 2.8208
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1046.0467
Zero-point vibrational energy (Hartree): 0.123837
Internal energy at 0 K (Hartree): -474.998978
Internal energy at 298.15 K (Hartree): -474.990452
Enthalpy at 298.15 K (Hartree): -474.989508
Free energy at 298.15 K (Hartree): -475.03245
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1559.7420179811
Atomization energy at 298.15 K (kcal/mol): -1568.611857696
Atomization enthalpy at 298.15 K (kcal/mol): -1577.501777699
Atomization free energy at 298.15 K (kcal/mol): -1450.727389447