Molecule SMILES: CC(O)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.74749, 1.67079, 1.2934
Dipole moment mu (Debye): 2.5933
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1052.228
Zero-point vibrational energy (Hartree): 0.187459
Internal energy at 0 K (Hartree): -366.23567
Internal energy at 298.15 K (Hartree): -366.226519
Enthalpy at 298.15 K (Hartree): -366.225575
Free energy at 298.15 K (Hartree): -366.268983
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1884.4402749411
Atomization energy at 298.15 K (kcal/mol): -1897.36131276
Atomization enthalpy at 298.15 K (kcal/mol): -1909.216840297
Atomization free energy at 298.15 K (kcal/mol): -1744.852152909