Molecule SMILES: CC1C2CC3OC1(C)C23
Rotational constants A, B, C (GHz): 2.30574, 1.98485, 1.48837
Dipole moment mu (Debye): 1.5712
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1005.0585
Zero-point vibrational energy (Hartree): 0.182684
Internal energy at 0 K (Hartree): -387.05701
Internal energy at 298.15 K (Hartree): -387.048927
Enthalpy at 298.15 K (Hartree): -387.047983
Free energy at 298.15 K (Hartree): -387.089011
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -2017.428257311
Atomization energy at 298.15 K (kcal/mol): -2031.0207297601
Atomization enthalpy at 298.15 K (kcal/mol): -2042.875629788
Atomization free energy at 298.15 K (kcal/mol): -1874.8833128711