Molecule SMILES: CC(O)C(C)N1CC1C
Rotational constants A, B, C (GHz): 2.5203, 1.13715, 0.95756
Dipole moment mu (Debye): 2.8631
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1381.773
Zero-point vibrational energy (Hartree): 0.21537
Internal energy at 0 K (Hartree): -405.525707
Internal energy at 298.15 K (Hartree): -405.515094
Enthalpy at 298.15 K (Hartree): -405.51415
Free energy at 298.15 K (Hartree): -405.560841
Heat capacity at 298.15 K (cal/mol K): 40.136
Atomization energy at 0 K (kcal/mol): -2162.2504319121
Atomization energy at 298.15 K (kcal/mol): -2176.920337314
Atomization enthalpy at 298.15 K (kcal/mol): -2190.554225357
Atomization free energy at 298.15 K (kcal/mol): -2001.306923592