Molecule SMILES: CC(O)C1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.19815, 1.33339, 1.28483
Dipole moment mu (Debye): 1.381
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1107.1456
Zero-point vibrational energy (Hartree): 0.183054
Internal energy at 0 K (Hartree): -387.03356
Internal energy at 298.15 K (Hartree): -387.02529
Enthalpy at 298.15 K (Hartree): -387.024346
Free energy at 298.15 K (Hartree): -387.066315
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -2002.7131712611
Atomization energy at 298.15 K (kcal/mol): -2016.188299527
Atomization enthalpy at 298.15 K (kcal/mol): -2028.043199555
Atomization free energy at 298.15 K (kcal/mol): -1860.641368607