Molecule SMILES: CC(C)(O)CC1(C)CO1
Rotational constants A, B, C (GHz): 2.66624, 1.1609, 1.05305
Dipole moment mu (Debye): 2.8479
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1301.9779
Zero-point vibrational energy (Hartree): 0.202578
Internal energy at 0 K (Hartree): -425.420579
Internal energy at 298.15 K (Hartree): -425.410167
Enthalpy at 298.15 K (Hartree): -425.409223
Free energy at 298.15 K (Hartree): -425.455576
Heat capacity at 298.15 K (cal/mol K): 39.95
Atomization energy at 0 K (kcal/mol): -2108.552604255
Atomization energy at 298.15 K (kcal/mol): -2122.460086222
Atomization enthalpy at 298.15 K (kcal/mol): -2135.50097826
Atomization free energy at 298.15 K (kcal/mol): -1954.260691335