Molecule SMILES: CC(O)CC1(C)OC1C
Rotational constants A, B, C (GHz): 2.29407, 1.18357, 0.95953
Dipole moment mu (Debye): 2.7722
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1378.0373
Zero-point vibrational energy (Hartree): 0.203151
Internal energy at 0 K (Hartree): -425.425692
Internal energy at 298.15 K (Hartree): -425.415245
Enthalpy at 298.15 K (Hartree): -425.414301
Free energy at 298.15 K (Hartree): -425.460892
Heat capacity at 298.15 K (cal/mol K): 39.439
Atomization energy at 0 K (kcal/mol): -2111.7610577721
Atomization energy at 298.15 K (kcal/mol): -2125.6465769241
Atomization enthalpy at 298.15 K (kcal/mol): -2138.687468962
Atomization free energy at 298.15 K (kcal/mol): -1957.596529179