Molecule SMILES: CC1COC1(C)CO
Rotational constants A, B, C (GHz): 3.31021, 1.56164, 1.37441
Dipole moment mu (Debye): 2.5504
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1006.9329
Zero-point vibrational energy (Hartree): 0.175748
Internal energy at 0 K (Hartree): -386.128481
Internal energy at 298.15 K (Hartree): -386.119506
Enthalpy at 298.15 K (Hartree): -386.118562
Free energy at 298.15 K (Hartree): -386.162003
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1829.4491512351
Atomization energy at 298.15 K (kcal/mol): -1841.592077894
Atomization enthalpy at 298.15 K (kcal/mol): -1852.854609426
Atomization free energy at 298.15 K (kcal/mol): -1696.729742717