Molecule SMILES: CC1(COC1)CO
Rotational constants A, B, C (GHz): 4.1084, 2.09916, 1.84298
Dipole moment mu (Debye): 2.2135
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 762.7887
Zero-point vibrational energy (Hartree): 0.147392
Internal energy at 0 K (Hartree): -346.827397
Internal energy at 298.15 K (Hartree): -346.819595
Enthalpy at 298.15 K (Hartree): -346.818651
Free energy at 298.15 K (Hartree): -346.859253
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1544.7069023411
Atomization energy at 298.15 K (kcal/mol): -1554.919611316
Atomization enthalpy at 298.15 K (kcal/mol): -1564.403782342
Atomization free energy at 298.15 K (kcal/mol): -1433.4401440061