Molecule SMILES: CCCC1OC1(C)CC
Rotational constants A, B, C (GHz): 4.30981, 0.68574, 0.64917
Dipole moment mu (Debye): 1.6017
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1900.7624
Zero-point vibrational energy (Hartree): 0.225922
Internal energy at 0 K (Hartree): -389.494706
Internal energy at 298.15 K (Hartree): -389.483239
Enthalpy at 298.15 K (Hartree): -389.482295
Free energy at 298.15 K (Hartree): -389.532208
Heat capacity at 298.15 K (cal/mol K): 41.108
Atomization energy at 0 K (kcal/mol): -2291.4011967471
Atomization energy at 298.15 K (kcal/mol): -2306.4243897161
Atomization enthalpy at 298.15 K (kcal/mol): -2320.651273764
Atomization free energy at 298.15 K (kcal/mol): -2125.5662557721