Molecule SMILES: NC(=O)C12OC1CC2=O
Rotational constants A, B, C (GHz): 2.67207, 1.64075, 1.11585
Dipole moment mu (Debye): 2.4945
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1029.4601
Zero-point vibrational energy (Hartree): 0.099546
Internal energy at 0 K (Hartree): -473.826905
Internal energy at 298.15 K (Hartree): -473.818867
Enthalpy at 298.15 K (Hartree): -473.817923
Free energy at 298.15 K (Hartree): -473.859873
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1452.1072817381
Atomization energy at 298.15 K (kcal/mol): -1459.506240357
Atomization enthalpy at 298.15 K (kcal/mol): -1467.21016835
Atomization free energy at 298.15 K (kcal/mol): -1356.14735044