Molecule SMILES: CC1(CC1)C1OC1CO
Rotational constants A, B, C (GHz): 2.90361, 1.03822, 0.94687
Dipole moment mu (Debye): 1.9662
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1350.6914
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -424.184926
Internal energy at 298.15 K (Hartree): -424.175237
Enthalpy at 298.15 K (Hartree): -424.174293
Free energy at 298.15 K (Hartree): -424.220169
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -1961.0208457921
Atomization energy at 298.15 K (kcal/mol): -1973.604911278
Atomization enthalpy at 298.15 K (kcal/mol): -1985.459811306
Atomization free energy at 298.15 K (kcal/mol): -1820.2542618581