Molecule SMILES: CCC1C2CC2(O)C1O
Rotational constants A, B, C (GHz): 3.01813, 1.1804, 1.00392
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1265.6805
Zero-point vibrational energy (Hartree): 0.181235
Internal energy at 0 K (Hartree): -424.194208
Internal energy at 298.15 K (Hartree): -424.184677
Enthalpy at 298.15 K (Hartree): -424.183733
Free energy at 298.15 K (Hartree): -424.228083
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -1966.8453843301
Atomization energy at 298.15 K (kcal/mol): -1979.5285962381
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3834962661
Atomization free energy at 298.15 K (kcal/mol): -1825.2203680841