Molecule SMILES: CC(CCO)C1(C)CC1
Rotational constants A, B, C (GHz): 2.75972, 0.85506, 0.76325
Dipole moment mu (Debye): 1.4168
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1635.719
Zero-point vibrational energy (Hartree): 0.227102
Internal energy at 0 K (Hartree): -389.477053
Internal energy at 298.15 K (Hartree): -389.466008
Enthalpy at 298.15 K (Hartree): -389.465064
Free energy at 298.15 K (Hartree): -389.513619
Heat capacity at 298.15 K (cal/mol K): 41.061
Atomization energy at 0 K (kcal/mol): -2280.3237803701
Atomization energy at 298.15 K (kcal/mol): -2295.611782137
Atomization enthalpy at 298.15 K (kcal/mol): -2309.838666185
Atomization free energy at 298.15 K (kcal/mol): -2113.901490971