Molecule SMILES: CC(O)C1CCNC1=O
Rotational constants A, B, C (GHz): 2.6684, 1.33225, 1.09951
Dipole moment mu (Debye): 3.5627
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1185.471
Zero-point vibrational energy (Hartree): 0.172466
Internal energy at 0 K (Hartree): -440.340358
Internal energy at 298.15 K (Hartree): -440.331444
Enthalpy at 298.15 K (Hartree): -440.330499
Free energy at 298.15 K (Hartree): -440.373941
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1909.9516533361
Atomization energy at 298.15 K (kcal/mol): -1922.1328580441
Atomization enthalpy at 298.15 K (kcal/mol): -1933.394134558
Atomization free energy at 298.15 K (kcal/mol): -1774.520778429