Molecule SMILES: CCCC1OCC1(C)C
Rotational constants A, B, C (GHz): 2.94287, 0.86434, 0.8015
Dipole moment mu (Debye): 1.6269
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1635.8691
Zero-point vibrational energy (Hartree): 0.226954
Internal energy at 0 K (Hartree): -389.49021
Internal energy at 298.15 K (Hartree): -389.47936
Enthalpy at 298.15 K (Hartree): -389.478416
Free energy at 298.15 K (Hartree): -389.526509
Heat capacity at 298.15 K (cal/mol K): 39.869
Atomization energy at 0 K (kcal/mol): -2288.579916283
Atomization energy at 298.15 K (kcal/mol): -2303.990282305
Atomization enthalpy at 298.15 K (kcal/mol): -2318.217166353
Atomization free energy at 298.15 K (kcal/mol): -2121.990081981