Molecule SMILES: COC12CC1CCC=C2
Rotational constants A, B, C (GHz): 3.07571, 1.32735, 1.08835
Dipole moment mu (Debye): 0.8523
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1198.608
Zero-point vibrational energy (Hartree): 0.183166
Internal energy at 0 K (Hartree): -387.078442
Internal energy at 298.15 K (Hartree): -387.069806
Enthalpy at 298.15 K (Hartree): -387.068861
Free energy at 298.15 K (Hartree): -387.111601
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -2030.877030199
Atomization energy at 298.15 K (kcal/mol): -2044.1224901711
Atomization enthalpy at 298.15 K (kcal/mol): -2055.97676269
Atomization free energy at 298.15 K (kcal/mol): -1889.058741181