Molecule SMILES: NC(=O)C12CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.68086, 1.57424, 1.168
Dipole moment mu (Debye): 1.5075
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1043.0891
Zero-point vibrational energy (Hartree): 0.124854
Internal energy at 0 K (Hartree): -437.887766
Internal energy at 298.15 K (Hartree): -437.879745
Enthalpy at 298.15 K (Hartree): -437.878801
Free energy at 298.15 K (Hartree): -437.920981
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1626.631339836
Atomization energy at 298.15 K (kcal/mol): -1635.818699105
Atomization enthalpy at 298.15 K (kcal/mol): -1644.708619108
Atomization free energy at 298.15 K (kcal/mol): -1517.711465161