Molecule SMILES: C1C2C1C1COCCC21
Rotational constants A, B, C (GHz): 2.8127, 1.65735, 1.38765
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1022.3722
Zero-point vibrational energy (Hartree): 0.186357
Internal energy at 0 K (Hartree): -387.061871
Internal energy at 298.15 K (Hartree): -387.054694
Enthalpy at 298.15 K (Hartree): -387.05375
Free energy at 298.15 K (Hartree): -387.093265
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -2020.47857856
Atomization energy at 298.15 K (kcal/mol): -2034.6395741631
Atomization enthalpy at 298.15 K (kcal/mol): -2046.494474191
Atomization free energy at 298.15 K (kcal/mol): -1877.552736157