Molecule SMILES: CC1(CO1)C1C2COC12
Rotational constants A, B, C (GHz): 3.00685, 1.42378, 1.30217
Dipole moment mu (Debye): 2.57
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1060.5194
Zero-point vibrational energy (Hartree): 0.158339
Internal energy at 0 K (Hartree): -422.954417
Internal energy at 298.15 K (Hartree): -422.946223
Enthalpy at 298.15 K (Hartree): -422.945278
Free energy at 298.15 K (Hartree): -422.987422
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1816.716993625
Atomization energy at 298.15 K (kcal/mol): -1828.462079578
Atomization enthalpy at 298.15 K (kcal/mol): -1839.130360087
Atomization free energy at 298.15 K (kcal/mol): -1687.917006321