Molecule SMILES: CC1C2C1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.58882, 1.35188, 1.08072
Dipole moment mu (Debye): 1.6849
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1220.0819
Zero-point vibrational energy (Hartree): 0.181897
Internal energy at 0 K (Hartree): -387.047575
Internal energy at 298.15 K (Hartree): -387.038695
Enthalpy at 298.15 K (Hartree): -387.037751
Free energy at 298.15 K (Hartree): -387.080659
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -2011.5077098961
Atomization energy at 298.15 K (kcal/mol): -2024.6000576721
Atomization enthalpy at 298.15 K (kcal/mol): -2036.4549577
Atomization free energy at 298.15 K (kcal/mol): -1869.6423577031