Molecule SMILES: COCC(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.82812, 0.86414, 0.82021
Dipole moment mu (Debye): 0.9957
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1606.5267
Zero-point vibrational energy (Hartree): 0.226793
Internal energy at 0 K (Hartree): -389.475085
Internal energy at 298.15 K (Hartree): -389.464063
Enthalpy at 298.15 K (Hartree): -389.463119
Free energy at 298.15 K (Hartree): -389.511268
Heat capacity at 298.15 K (cal/mol K): 40.574
Atomization energy at 0 K (kcal/mol): -2279.088842658
Atomization energy at 298.15 K (kcal/mol): -2294.3912771321
Atomization enthalpy at 298.15 K (kcal/mol): -2308.61816118
Atomization free energy at 298.15 K (kcal/mol): -2112.426217312