Molecule SMILES: CC1OC1(C)CCO
Rotational constants A, B, C (GHz): 4.64606, 1.02824, 0.95344
Dipole moment mu (Debye): 1.1573
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1287.3797
Zero-point vibrational energy (Hartree): 0.174081
Internal energy at 0 K (Hartree): -386.125895
Internal energy at 298.15 K (Hartree): -386.115996
Enthalpy at 298.15 K (Hartree): -386.115052
Free energy at 298.15 K (Hartree): -386.160915
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1827.8264129611
Atomization energy at 298.15 K (kcal/mol): -1839.389521304
Atomization enthalpy at 298.15 K (kcal/mol): -1850.652052836
Atomization free energy at 298.15 K (kcal/mol): -1696.047012925