Molecule SMILES: CC1(C)OC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.06828, 1.5579, 1.40305
Dipole moment mu (Debye): 3.3878
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1079.2723
Zero-point vibrational energy (Hartree): 0.155556
Internal energy at 0 K (Hartree): -460.203025
Internal energy at 298.15 K (Hartree): -460.193024
Enthalpy at 298.15 K (Hartree): -460.19208
Free energy at 298.15 K (Hartree): -460.237326
Heat capacity at 298.15 K (cal/mol K): 36.858
Atomization energy at 0 K (kcal/mol): -1836.0448983341
Atomization energy at 298.15 K (kcal/mol): -1846.655448015
Atomization enthalpy at 298.15 K (kcal/mol): -1857.324356033
Atomization free energy at 298.15 K (kcal/mol): -1707.802139022