Molecule SMILES: C1CC(C1)OCCO
Rotational constants A, B, C (GHz): 5.10901, 0.94203, 0.94056
Dipole moment mu (Debye): 2.1709
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1328.6442
Zero-point vibrational energy (Hartree): 0.176842
Internal energy at 0 K (Hartree): -386.117916
Internal energy at 298.15 K (Hartree): -386.109191
Enthalpy at 298.15 K (Hartree): -386.108247
Free energy at 298.15 K (Hartree): -386.152268
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1822.81951865
Atomization energy at 298.15 K (kcal/mol): -1835.119322559
Atomization enthalpy at 298.15 K (kcal/mol): -1846.381854091
Atomization free energy at 298.15 K (kcal/mol): -1690.620942602