Molecule SMILES: CCCC(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.79131, 0.8429, 0.78525
Dipole moment mu (Debye): 1.2451
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1656.8007
Zero-point vibrational energy (Hartree): 0.225715
Internal energy at 0 K (Hartree): -389.484806
Internal energy at 298.15 K (Hartree): -389.473298
Enthalpy at 298.15 K (Hartree): -389.472354
Free energy at 298.15 K (Hartree): -389.522013
Heat capacity at 298.15 K (cal/mol K): 41.854
Atomization energy at 0 K (kcal/mol): -2285.1888576471
Atomization energy at 298.15 K (kcal/mol): -2300.1863227471
Atomization enthalpy at 298.15 K (kcal/mol): -2314.413206795
Atomization free energy at 298.15 K (kcal/mol): -2119.1688015171