Molecule SMILES: C1C2OC22CCCC=C12
Rotational constants A, B, C (GHz): 3.08523, 1.64905, 1.20487
Dipole moment mu (Debye): 1.9201
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1051.0027
Zero-point vibrational energy (Hartree): 0.161141
Internal energy at 0 K (Hartree): -385.864939
Internal energy at 298.15 K (Hartree): -385.857743
Enthalpy at 298.15 K (Hartree): -385.856799
Free energy at 298.15 K (Hartree): -385.896236
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1897.244596086
Atomization energy at 298.15 K (kcal/mol): -1909.6165635301
Atomization enthalpy at 298.15 K (kcal/mol): -1920.285471548
Atomization free energy at 298.15 K (kcal/mol): -1767.628847082