Molecule SMILES: CC(O)C1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.00879, 1.08303, 0.95756
Dipole moment mu (Debye): 3.1404
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1304.9206
Zero-point vibrational energy (Hartree): 0.17174
Internal energy at 0 K (Hartree): -440.340261
Internal energy at 298.15 K (Hartree): -440.331205
Enthalpy at 298.15 K (Hartree): -440.330261
Free energy at 298.15 K (Hartree): -440.374184
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1909.8907849631
Atomization energy at 298.15 K (kcal/mol): -1921.9828833931
Atomization enthalpy at 298.15 K (kcal/mol): -1933.244787416
Atomization free energy at 298.15 K (kcal/mol): -1774.6732631161