Molecule SMILES: CC12CC1C1OC1CC2
Rotational constants A, B, C (GHz): 2.99477, 1.51291, 1.22203
Dipole moment mu (Debye): 1.9169
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1094.126
Zero-point vibrational energy (Hartree): 0.184458
Internal energy at 0 K (Hartree): -387.079299
Internal energy at 298.15 K (Hartree): -387.071507
Enthalpy at 298.15 K (Hartree): -387.070562
Free energy at 298.15 K (Hartree): -387.110992
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -2031.414805412
Atomization energy at 298.15 K (kcal/mol): -2045.1898829801
Atomization enthalpy at 298.15 K (kcal/mol): -2057.044155499
Atomization free energy at 298.15 K (kcal/mol): -1888.6765882001