Molecule SMILES: CC(O)C1(C)COCO1
Rotational constants A, B, C (GHz): 2.4479, 1.43566, 1.23522
Dipole moment mu (Debye): 2.0368
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1136.0098
Zero-point vibrational energy (Hartree): 0.181489
Internal energy at 0 K (Hartree): -461.367898
Internal energy at 298.15 K (Hartree): -461.358408
Enthalpy at 298.15 K (Hartree): -461.357464
Free energy at 298.15 K (Hartree): -461.401982
Heat capacity at 298.15 K (cal/mol K): 35.801
Atomization energy at 0 K (kcal/mol): -1939.1615697771
Atomization energy at 298.15 K (kcal/mol): -1951.8698820451
Atomization enthalpy at 298.15 K (kcal/mol): -1963.724782073
Atomization free energy at 298.15 K (kcal/mol): -1797.4116792401