Molecule SMILES: CC1=CCC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.79533, 1.39229, 1.06222
Dipole moment mu (Debye): 1.4067
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1205.3962
Zero-point vibrational energy (Hartree): 0.18244
Internal energy at 0 K (Hartree): -387.095997
Internal energy at 298.15 K (Hartree): -387.087001
Enthalpy at 298.15 K (Hartree): -387.086057
Free energy at 298.15 K (Hartree): -387.129948
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -2041.8929506941
Atomization energy at 298.15 K (kcal/mol): -2054.9125074261
Atomization enthalpy at 298.15 K (kcal/mol): -2066.767407454
Atomization free energy at 298.15 K (kcal/mol): -1900.5716488041