Molecule SMILES: CC1COC(C)(O1)C=O
Rotational constants A, B, C (GHz): 3.21604, 1.18968, 1.11656
Dipole moment mu (Debye): 3.5128
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1180.3911
Zero-point vibrational energy (Hartree): 0.156396
Internal energy at 0 K (Hartree): -460.181288
Internal energy at 298.15 K (Hartree): -460.171833
Enthalpy at 298.15 K (Hartree): -460.170889
Free energy at 298.15 K (Hartree): -460.215966
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -1822.4047352011
Atomization energy at 298.15 K (kcal/mol): -1833.3579047961
Atomization enthalpy at 298.15 K (kcal/mol): -1844.026812814
Atomization free energy at 298.15 K (kcal/mol): -1694.3985467821