Molecule SMILES: CC(=O)C(CO)N1CC1
Rotational constants A, B, C (GHz): 1.94983, 1.41252, 1.08132
Dipole moment mu (Debye): 3.4108
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1227.2592
Zero-point vibrational energy (Hartree): 0.168774
Internal energy at 0 K (Hartree): -440.264664
Internal energy at 298.15 K (Hartree): -440.25477
Enthalpy at 298.15 K (Hartree): -440.253826
Free energy at 298.15 K (Hartree): -440.300106
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -1862.4529870901
Atomization energy at 298.15 K (kcal/mol): -1874.019232978
Atomization enthalpy at 298.15 K (kcal/mol): -1885.281137001
Atomization free energy at 298.15 K (kcal/mol): -1728.1886514141