Molecule SMILES: CC1OCC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.42399, 1.52954, 1.22359
Dipole moment mu (Debye): 0.9606
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1101.3299
Zero-point vibrational energy (Hartree): 0.157038
Internal energy at 0 K (Hartree): -460.189117
Internal energy at 298.15 K (Hartree): -460.179756
Enthalpy at 298.15 K (Hartree): -460.178811
Free energy at 298.15 K (Hartree): -460.223
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1827.3175031621
Atomization energy at 298.15 K (kcal/mol): -1838.329658603
Atomization enthalpy at 298.15 K (kcal/mol): -1848.997939112
Atomization free energy at 298.15 K (kcal/mol): -1698.812445088