Molecule SMILES: CCN1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.64622, 1.25912, 0.91275
Dipole moment mu (Debye): 2.5154
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1273.5688
Zero-point vibrational energy (Hartree): 0.146939
Internal energy at 0 K (Hartree): -439.154178
Internal energy at 298.15 K (Hartree): -439.145194
Enthalpy at 298.15 K (Hartree): -439.14425
Free energy at 298.15 K (Hartree): -439.18901
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1793.46464763
Atomization energy at 298.15 K (kcal/mol): -1803.82482122
Atomization enthalpy at 298.15 K (kcal/mol): -1813.900733233
Atomization free energy at 298.15 K (kcal/mol): -1672.188493236