Molecule SMILES: COCCCCC1CO1
Rotational constants A, B, C (GHz): 7.75904, 0.43441, 0.4258
Dipole moment mu (Debye): 1.234
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 2571.7822
Zero-point vibrational energy (Hartree): 0.203528
Internal energy at 0 K (Hartree): -425.395167
Internal energy at 298.15 K (Hartree): -425.384317
Enthalpy at 298.15 K (Hartree): -425.383373
Free energy at 298.15 K (Hartree): -425.432911
Heat capacity at 298.15 K (cal/mol K): 37.324
Atomization energy at 0 K (kcal/mol): -2092.6063455471
Atomization energy at 298.15 K (kcal/mol): -2106.2389785721
Atomization enthalpy at 298.15 K (kcal/mol): -2119.27987061
Atomization free energy at 298.15 K (kcal/mol): -1940.0381998501