Molecule SMILES: NC(=O)CC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.19781, 1.00342, 0.81949
Dipole moment mu (Debye): 3.6032
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1353.8861
Zero-point vibrational energy (Hartree): 0.12275
Internal energy at 0 K (Hartree): -475.046838
Internal energy at 298.15 K (Hartree): -475.037903
Enthalpy at 298.15 K (Hartree): -475.036959
Free energy at 298.15 K (Hartree): -475.081928
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1589.774598721
Atomization energy at 298.15 K (kcal/mol): -1598.387787255
Atomization enthalpy at 298.15 K (kcal/mol): -1607.2777072581
Atomization free energy at 298.15 K (kcal/mol): -1481.775279749