Molecule SMILES: CC(CO)C1(C)COC1
Rotational constants A, B, C (GHz): 2.65303, 1.01928, 0.9559
Dipole moment mu (Debye): 2.5432
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1380.193
Zero-point vibrational energy (Hartree): 0.203938
Internal energy at 0 K (Hartree): -425.401334
Internal energy at 298.15 K (Hartree): -425.390856
Enthalpy at 298.15 K (Hartree): -425.389912
Free energy at 298.15 K (Hartree): -425.43689
Heat capacity at 298.15 K (cal/mol K): 38.382
Atomization energy at 0 K (kcal/mol): -2096.4761935501
Atomization energy at 298.15 K (kcal/mol): -2110.342259923
Atomization enthalpy at 298.15 K (kcal/mol): -2123.383151961
Atomization free energy at 298.15 K (kcal/mol): -1942.535058161