Molecule SMILES: CC(O)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.4074, 1.2863, 1.19417
Dipole moment mu (Debye): 1.1097
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1137.6138
Zero-point vibrational energy (Hartree): 0.173358
Internal energy at 0 K (Hartree): -386.132218
Internal energy at 298.15 K (Hartree): -386.122357
Enthalpy at 298.15 K (Hartree): -386.121413
Free energy at 298.15 K (Hartree): -386.166712
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -1831.7941523681
Atomization energy at 298.15 K (kcal/mol): -1843.381106053
Atomization enthalpy at 298.15 K (kcal/mol): -1854.643637585
Atomization free energy at 298.15 K (kcal/mol): -1699.684682598