Molecule SMILES: CC1CC(C)(C)C2OC12
Rotational constants A, B, C (GHz): 2.61534, 1.35904, 1.20961
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1196.4364
Zero-point vibrational energy (Hartree): 0.205084
Internal energy at 0 K (Hartree): -388.302317
Internal energy at 298.15 K (Hartree): -388.292993
Enthalpy at 298.15 K (Hartree): -388.292048
Free energy at 298.15 K (Hartree): -388.335599
Heat capacity at 298.15 K (cal/mol K): 36.661
Atomization energy at 0 K (kcal/mol): -2171.0179876601
Atomization energy at 298.15 K (kcal/mol): -2185.6088269281
Atomization enthalpy at 298.15 K (kcal/mol): -2198.649091457
Atomization free energy at 298.15 K (kcal/mol): -2015.9059204771