Molecule SMILES: CCCC1(C)CC(C)O1
Rotational constants A, B, C (GHz): 2.48757, 0.9909, 0.83046
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 89.51
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1569.9497
Zero-point vibrational energy (Hartree): 0.22692
Internal energy at 0 K (Hartree): -389.499006
Internal energy at 298.15 K (Hartree): -389.488287
Enthalpy at 298.15 K (Hartree): -389.487342
Free energy at 298.15 K (Hartree): -389.534964
Heat capacity at 298.15 K (cal/mol K): 40.031
Atomization energy at 0 K (kcal/mol): -2294.0994854471
Atomization energy at 298.15 K (kcal/mol): -2309.5920551481
Atomization enthalpy at 298.15 K (kcal/mol): -2323.818311687
Atomization free energy at 298.15 K (kcal/mol): -2127.2956705761