Molecule SMILES: CC1(CC=O)CC(=O)N1
Rotational constants A, B, C (GHz): 3.754, 0.91386, 0.85828
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1359.5197
Zero-point vibrational energy (Hartree): 0.145052
Internal energy at 0 K (Hartree): -439.121013
Internal energy at 298.15 K (Hartree): -439.111639
Enthalpy at 298.15 K (Hartree): -439.110695
Free energy at 298.15 K (Hartree): -439.156124
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1772.6533116451
Atomization energy at 298.15 K (kcal/mol): -1782.7687567251
Atomization enthalpy at 298.15 K (kcal/mol): -1792.8446687381
Atomization free energy at 298.15 K (kcal/mol): -1651.552232262