Molecule SMILES: CC(CO)C1CC1CO
Rotational constants A, B, C (GHz): 2.5363, 0.87678, 0.71824
Dipole moment mu (Debye): 1.8732
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1636.0484
Zero-point vibrational energy (Hartree): 0.203605
Internal energy at 0 K (Hartree): -425.401469
Internal energy at 298.15 K (Hartree): -425.390458
Enthalpy at 298.15 K (Hartree): -425.389514
Free energy at 298.15 K (Hartree): -425.438145
Heat capacity at 298.15 K (cal/mol K): 39.653
Atomization energy at 0 K (kcal/mol): -2096.5609072651
Atomization energy at 298.15 K (kcal/mol): -2110.0925113411
Atomization enthalpy at 298.15 K (kcal/mol): -2123.133403379
Atomization free energy at 298.15 K (kcal/mol): -1943.322581956