Molecule SMILES: CC(CO)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.14718, 1.12962, 0.95949
Dipole moment mu (Debye): 1.2028
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1391.6276
Zero-point vibrational energy (Hartree): 0.202312
Internal energy at 0 K (Hartree): -425.414005
Internal energy at 298.15 K (Hartree): -425.402851
Enthalpy at 298.15 K (Hartree): -425.401907
Free energy at 298.15 K (Hartree): -425.450367
Heat capacity at 298.15 K (cal/mol K): 40.532
Atomization energy at 0 K (kcal/mol): -2104.427360089
Atomization energy at 298.15 K (kcal/mol): -2117.869230378
Atomization enthalpy at 298.15 K (kcal/mol): -2130.910122416
Atomization free energy at 298.15 K (kcal/mol): -1950.9919969541