Molecule SMILES: OCC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 2.80806, 1.71011, 1.2809
Dipole moment mu (Debye): 1.3789
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1021.1395
Zero-point vibrational energy (Hartree): 0.160192
Internal energy at 0 K (Hartree): -385.823692
Internal energy at 298.15 K (Hartree): -385.81621
Enthalpy at 298.15 K (Hartree): -385.815266
Free energy at 298.15 K (Hartree): -385.855581
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1871.361732363
Atomization energy at 298.15 K (kcal/mol): -1883.5542322331
Atomization enthalpy at 298.15 K (kcal/mol): -1894.223140251
Atomization free energy at 298.15 K (kcal/mol): -1742.117468687