Molecule SMILES: CCCC1C(O)C1OC
Rotational constants A, B, C (GHz): 3.00783, 0.82876, 0.787
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1634.2288
Zero-point vibrational energy (Hartree): 0.203639
Internal energy at 0 K (Hartree): -425.39693
Internal energy at 298.15 K (Hartree): -425.386164
Enthalpy at 298.15 K (Hartree): -425.38522
Free energy at 298.15 K (Hartree): -425.433378
Heat capacity at 298.15 K (cal/mol K): 38.758
Atomization energy at 0 K (kcal/mol): -2093.7126439141
Atomization energy at 298.15 K (kcal/mol): -2107.3979876951
Atomization enthalpy at 298.15 K (kcal/mol): -2120.4388797331
Atomization free energy at 298.15 K (kcal/mol): -1940.3312465531