Molecule SMILES: CCOC1(CC1)CO
Rotational constants A, B, C (GHz): 2.67068, 1.52571, 1.14246
Dipole moment mu (Debye): 2.162
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1132.2011
Zero-point vibrational energy (Hartree): 0.175052
Internal energy at 0 K (Hartree): -386.115832
Internal energy at 298.15 K (Hartree): -386.106478
Enthalpy at 298.15 K (Hartree): -386.105533
Free energy at 298.15 K (Hartree): -386.150408
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -1821.5117898941
Atomization energy at 298.15 K (kcal/mol): -1833.416890642
Atomization enthalpy at 298.15 K (kcal/mol): -1844.678794665
Atomization free energy at 298.15 K (kcal/mol): -1689.453775862