Molecule SMILES: CC1C2CC1(O)C21CC1
Rotational constants A, B, C (GHz): 2.70601, 1.40985, 1.27222
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1129.5185
Zero-point vibrational energy (Hartree): 0.181653
Internal energy at 0 K (Hartree): -387.023659
Internal energy at 298.15 K (Hartree): -387.014868
Enthalpy at 298.15 K (Hartree): -387.013923
Free energy at 298.15 K (Hartree): -387.056415
Heat capacity at 298.15 K (cal/mol K): 34.871
Atomization energy at 0 K (kcal/mol): -1996.5002046521
Atomization energy at 298.15 K (kcal/mol): -2009.648400729
Atomization enthalpy at 298.15 K (kcal/mol): -2021.502673248
Atomization free energy at 298.15 K (kcal/mol): -1854.4290295071