Molecule SMILES: CC1C2CC(C)COC12
Rotational constants A, B, C (GHz): 3.01314, 1.20487, 1.08558
Dipole moment mu (Debye): 1.2965
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1264.8551
Zero-point vibrational energy (Hartree): 0.207017
Internal energy at 0 K (Hartree): -388.285858
Internal energy at 298.15 K (Hartree): -388.276839
Enthalpy at 298.15 K (Hartree): -388.275895
Free energy at 298.15 K (Hartree): -388.319419
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -2160.6898170291
Atomization energy at 298.15 K (kcal/mol): -2175.4720465421
Atomization enthalpy at 298.15 K (kcal/mol): -2188.51293858
Atomization free energy at 298.15 K (kcal/mol): -2005.7528248571