Molecule SMILES: CC(C)CC(C)(C)OC
Rotational constants A, B, C (GHz): 2.38382, 1.00748, 0.86407
Dipole moment mu (Debye): 1.2717
Isotropic polarizability alpha (Bohr^3): 92.74
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1564.9077
Zero-point vibrational energy (Hartree): 0.248291
Internal energy at 0 K (Hartree): -390.697458
Internal energy at 298.15 K (Hartree): -390.685357
Enthalpy at 298.15 K (Hartree): -390.684413
Free energy at 298.15 K (Hartree): -390.734732
Heat capacity at 298.15 K (cal/mol K): 44.755
Atomization energy at 0 K (kcal/mol): -2418.287281601
Atomization energy at 298.15 K (kcal/mol): -2434.689739352
Atomization enthalpy at 298.15 K (kcal/mol): -2450.10261541
Atomization free energy at 298.15 K (kcal/mol): -2238.9383068021