Molecule SMILES: CC1C2OC2CC1(C)O
Rotational constants A, B, C (GHz): 2.21848, 1.71225, 1.33574
Dipole moment mu (Debye): 1.0899
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1068.3883
Zero-point vibrational energy (Hartree): 0.181751
Internal energy at 0 K (Hartree): -424.226843
Internal energy at 298.15 K (Hartree): -424.217991
Enthalpy at 298.15 K (Hartree): -424.217047
Free energy at 298.15 K (Hartree): -424.259513
Heat capacity at 298.15 K (cal/mol K): 35.305
Atomization energy at 0 K (kcal/mol): -1987.324140545
Atomization energy at 298.15 K (kcal/mol): -2000.433431064
Atomization enthalpy at 298.15 K (kcal/mol): -2012.288331092
Atomization free energy at 298.15 K (kcal/mol): -1844.9429759541