Molecule SMILES: CC(=O)NC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.99725, 1.08073, 0.96884
Dipole moment mu (Debye): 4.8005
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1288.206
Zero-point vibrational energy (Hartree): 0.144779
Internal energy at 0 K (Hartree): -439.118733
Internal energy at 298.15 K (Hartree): -439.108845
Enthalpy at 298.15 K (Hartree): -439.107901
Free energy at 298.15 K (Hartree): -439.155097
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1771.2225911251
Atomization energy at 298.15 K (kcal/mol): -1781.015496579
Atomization enthalpy at 298.15 K (kcal/mol): -1791.091408592
Atomization free energy at 298.15 K (kcal/mol): -1650.907780519