Molecule SMILES: NC(=O)C12CC(O1)C2=O
Rotational constants A, B, C (GHz): 2.71525, 1.39058, 1.29924
Dipole moment mu (Debye): 3.1561
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1015.8792
Zero-point vibrational energy (Hartree): 0.099308
Internal energy at 0 K (Hartree): -473.792662
Internal energy at 298.15 K (Hartree): -473.784519
Enthalpy at 298.15 K (Hartree): -473.783575
Free energy at 298.15 K (Hartree): -473.826014
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1430.6194910511
Atomization energy at 298.15 K (kcal/mol): -1437.952561225
Atomization enthalpy at 298.15 K (kcal/mol): -1445.656489218
Atomization free energy at 298.15 K (kcal/mol): -1334.900523209