Molecule SMILES: C1C=C2C=CCC22OC12
Rotational constants A, B, C (GHz): 3.30197, 1.79497, 1.30462
Dipole moment mu (Debye): 1.8696
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 963.4027
Zero-point vibrational energy (Hartree): 0.137999
Internal energy at 0 K (Hartree): -384.691716
Internal energy at 298.15 K (Hartree): -384.685145
Enthalpy at 298.15 K (Hartree): -384.684201
Free energy at 298.15 K (Hartree): -384.722328
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1788.888224493
Atomization energy at 298.15 K (kcal/mol): -1799.8752795741
Atomization enthalpy at 298.15 K (kcal/mol): -1809.358195582
Atomization free energy at 298.15 K (kcal/mol): -1672.2135935961