Molecule SMILES: CC(CO)N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.37462, 0.95905, 0.83037
Dipole moment mu (Debye): 1.9206
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1404.4791
Zero-point vibrational energy (Hartree): 0.168984
Internal energy at 0 K (Hartree): -440.270335
Internal energy at 298.15 K (Hartree): -440.260888
Enthalpy at 298.15 K (Hartree): -440.259944
Free energy at 298.15 K (Hartree): -440.304884
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1866.011590629
Atomization energy at 298.15 K (kcal/mol): -1877.85833304
Atomization enthalpy at 298.15 K (kcal/mol): -1889.120237063
Atomization free energy at 298.15 K (kcal/mol): -1731.1868894161