Molecule SMILES: COCC1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.89733, 0.96157, 0.83347
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 90.9
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1546.2487
Zero-point vibrational energy (Hartree): 0.225715
Internal energy at 0 K (Hartree): -389.476493
Internal energy at 298.15 K (Hartree): -389.465098
Enthalpy at 298.15 K (Hartree): -389.464154
Free energy at 298.15 K (Hartree): -389.512763
Heat capacity at 298.15 K (cal/mol K): 41.733
Atomization energy at 0 K (kcal/mol): -2279.9723753301
Atomization energy at 298.15 K (kcal/mol): -2295.0407489471
Atomization enthalpy at 298.15 K (kcal/mol): -2309.267632995
Atomization free energy at 298.15 K (kcal/mol): -2113.364343267