Molecule SMILES: C1C2C3CCC4OC2C134
Rotational constants A, B, C (GHz): 2.80353, 1.39193, 1.26541
Dipole moment mu (Debye): 2.3578
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1088.5856
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -385.883387
Internal energy at 298.15 K (Hartree): -385.875456
Enthalpy at 298.15 K (Hartree): -385.874512
Free energy at 298.15 K (Hartree): -385.916279
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1908.8208821181
Atomization energy at 298.15 K (kcal/mol): -1920.7316304471
Atomization enthalpy at 298.15 K (kcal/mol): -1931.400538465
Atomization free energy at 298.15 K (kcal/mol): -1780.206009969