Molecule SMILES: CC(C)C1OCC1(C)C
Rotational constants A, B, C (GHz): 2.26918, 1.26337, 1.02202
Dipole moment mu (Debye): 1.6514
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1353.3927
Zero-point vibrational energy (Hartree): 0.226557
Internal energy at 0 K (Hartree): -389.490765
Internal energy at 298.15 K (Hartree): -389.479966
Enthalpy at 298.15 K (Hartree): -389.479022
Free energy at 298.15 K (Hartree): -389.526054
Heat capacity at 298.15 K (cal/mol K): 40.569
Atomization energy at 0 K (kcal/mol): -2288.9281837781
Atomization energy at 298.15 K (kcal/mol): -2304.3705527591
Atomization enthalpy at 298.15 K (kcal/mol): -2318.597436807
Atomization free energy at 298.15 K (kcal/mol): -2121.704565386