Molecule SMILES: CCCC(C)(CO)OC
Rotational constants A, B, C (GHz): 2.49228, 0.9472, 0.85059
Dipole moment mu (Debye): 2.3215
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1551.9239
Zero-point vibrational energy (Hartree): 0.225454
Internal energy at 0 K (Hartree): -426.617928
Internal energy at 298.15 K (Hartree): -426.606099
Enthalpy at 298.15 K (Hartree): -426.605155
Free energy at 298.15 K (Hartree): -426.654739
Heat capacity at 298.15 K (cal/mol K): 42.877
Atomization energy at 0 K (kcal/mol): -2232.0482579821
Atomization energy at 298.15 K (kcal/mol): -2246.8436651841
Atomization enthalpy at 298.15 K (kcal/mol): -2261.0705492321
Atomization free energy at 298.15 K (kcal/mol): -2065.5236846161