Molecule SMILES: CC1CC1OC(C)(C)C
Rotational constants A, B, C (GHz): 2.76863, 0.99306, 0.92439
Dipole moment mu (Debye): 1.0039
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1479.121
Zero-point vibrational energy (Hartree): 0.225221
Internal energy at 0 K (Hartree): -389.483995
Internal energy at 298.15 K (Hartree): -389.472855
Enthalpy at 298.15 K (Hartree): -389.47191
Free energy at 298.15 K (Hartree): -389.52037
Heat capacity at 298.15 K (cal/mol K): 41.891
Atomization energy at 0 K (kcal/mol): -2284.679947848
Atomization energy at 298.15 K (kcal/mol): -2299.90833626
Atomization enthalpy at 298.15 K (kcal/mol): -2314.134592799
Atomization free energy at 298.15 K (kcal/mol): -2118.1378042301