Molecule SMILES: NC(=O)C1CC(O)C1=O
Rotational constants A, B, C (GHz): 2.85837, 1.22225, 0.95875
Dipole moment mu (Debye): 2.7689
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1199.016
Zero-point vibrational energy (Hartree): 0.122811
Internal energy at 0 K (Hartree): -475.057592
Internal energy at 298.15 K (Hartree): -475.048538
Enthalpy at 298.15 K (Hartree): -475.047593
Free energy at 298.15 K (Hartree): -475.092217
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1596.5228305071
Atomization energy at 298.15 K (kcal/mol): -1605.0613454701
Atomization enthalpy at 298.15 K (kcal/mol): -1613.950637964
Atomization free energy at 298.15 K (kcal/mol): -1488.23171985