Molecule SMILES: CC1(CC1)OC1CC1O
Rotational constants A, B, C (GHz): 3.2592, 1.00722, 0.92394
Dipole moment mu (Debye): 2.5802
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1367.6195
Zero-point vibrational energy (Hartree): 0.17987
Internal energy at 0 K (Hartree): -424.18089
Internal energy at 298.15 K (Hartree): -424.171288
Enthalpy at 298.15 K (Hartree): -424.170344
Free energy at 298.15 K (Hartree): -424.215619
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -1958.488219468
Atomization energy at 298.15 K (kcal/mol): -1971.126878237
Atomization enthalpy at 298.15 K (kcal/mol): -1982.981778265
Atomization free energy at 298.15 K (kcal/mol): -1817.399095908