Molecule SMILES: CCCC(C)(CC)OC
Rotational constants A, B, C (GHz): 2.4219, 0.94766, 0.84897
Dipole moment mu (Debye): 0.9783
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1605.1856
Zero-point vibrational energy (Hartree): 0.248695
Internal energy at 0 K (Hartree): -390.697102
Internal energy at 298.15 K (Hartree): -390.684871
Enthalpy at 298.15 K (Hartree): -390.683927
Free energy at 298.15 K (Hartree): -390.734624
Heat capacity at 298.15 K (cal/mol K): 44.291
Atomization energy at 0 K (kcal/mol): -2418.063888397
Atomization energy at 298.15 K (kcal/mol): -2434.3847699781
Atomization enthalpy at 298.15 K (kcal/mol): -2449.797646036
Atomization free energy at 298.15 K (kcal/mol): -2238.8705358301