Molecule SMILES: CC(C=O)N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.58883, 0.93393, 0.77465
Dipole moment mu (Debye): 2.0982
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1419.3407
Zero-point vibrational energy (Hartree): 0.144241
Internal energy at 0 K (Hartree): -439.079225
Internal energy at 298.15 K (Hartree): -439.069892
Enthalpy at 298.15 K (Hartree): -439.068948
Free energy at 298.15 K (Hartree): -439.114312
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1746.4309655531
Atomization energy at 298.15 K (kcal/mol): -1756.572138502
Atomization enthalpy at 298.15 K (kcal/mol): -1766.648050515
Atomization free energy at 298.15 K (kcal/mol): -1625.314825954