Molecule SMILES: CC(O)CC1(C)COC1
Rotational constants A, B, C (GHz): 3.00608, 0.94926, 0.92485
Dipole moment mu (Debye): 2.4548
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1428.4922
Zero-point vibrational energy (Hartree): 0.203759
Internal energy at 0 K (Hartree): -425.408931
Internal energy at 298.15 K (Hartree): -425.398574
Enthalpy at 298.15 K (Hartree): -425.39763
Free energy at 298.15 K (Hartree): -425.444503
Heat capacity at 298.15 K (cal/mol K): 38.333
Atomization energy at 0 K (kcal/mol): -2101.2433794231
Atomization energy at 298.15 K (kcal/mol): -2115.1853743851
Atomization enthalpy at 298.15 K (kcal/mol): -2128.226266423
Atomization free energy at 298.15 K (kcal/mol): -1947.312284178