Molecule SMILES: NC(=O)C1COCO1
Rotational constants A, B, C (GHz): 4.13691, 1.64009, 1.30262
Dipole moment mu (Debye): 2.7161
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 906.7968
Zero-point vibrational energy (Hartree): 0.119918
Internal energy at 0 K (Hartree): -436.965428
Internal energy at 298.15 K (Hartree): -436.957811
Enthalpy at 298.15 K (Hartree): -436.956867
Free energy at 298.15 K (Hartree): -436.998503
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1442.537141979
Atomization energy at 298.15 K (kcal/mol): -1451.088207122
Atomization enthalpy at 298.15 K (kcal/mol): -1459.385758629
Atomization free energy at 298.15 K (kcal/mol): -1342.400510777