Molecule SMILES: CCC(C)OC(C)(C)C
Rotational constants A, B, C (GHz): 2.06637, 1.14639, 0.90845
Dipole moment mu (Debye): 0.9857
Isotropic polarizability alpha (Bohr^3): 92.73
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1507.0235
Zero-point vibrational energy (Hartree): 0.24771
Internal energy at 0 K (Hartree): -390.707846
Internal energy at 298.15 K (Hartree): -390.695809
Enthalpy at 298.15 K (Hartree): -390.694865
Free energy at 298.15 K (Hartree): -390.744568
Heat capacity at 298.15 K (cal/mol K): 45.125
Atomization energy at 0 K (kcal/mol): -2424.8058450931
Atomization energy at 298.15 K (kcal/mol): -2441.2484634201
Atomization enthalpy at 298.15 K (kcal/mol): -2456.661339478
Atomization free energy at 298.15 K (kcal/mol): -2245.1104853261