Molecule SMILES: CCC12CC1(CC2)OC
Rotational constants A, B, C (GHz): 2.79722, 1.13278, 0.94942
Dipole moment mu (Debye): 0.7548
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1380.7683
Zero-point vibrational energy (Hartree): 0.204335
Internal energy at 0 K (Hartree): -388.259729
Internal energy at 298.15 K (Hartree): -388.249764
Enthalpy at 298.15 K (Hartree): -388.24882
Free energy at 298.15 K (Hartree): -388.294755
Heat capacity at 298.15 K (cal/mol K): 37.047
Atomization energy at 0 K (kcal/mol): -2144.2936343681
Atomization energy at 298.15 K (kcal/mol): -2158.4822403671
Atomization enthalpy at 298.15 K (kcal/mol): -2171.523132405
Atomization free energy at 298.15 K (kcal/mol): -1990.2759428811