Molecule SMILES: C1C2C=CC11OC1C=C2
Rotational constants A, B, C (GHz): 2.60146, 2.27605, 1.65713
Dipole moment mu (Debye): 2.271
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 853.6731
Zero-point vibrational energy (Hartree): 0.138384
Internal energy at 0 K (Hartree): -384.634959
Internal energy at 298.15 K (Hartree): -384.628756
Enthalpy at 298.15 K (Hartree): -384.627812
Free energy at 298.15 K (Hartree): -384.664965
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1753.27269618
Atomization energy at 298.15 K (kcal/mol): -1764.4906745731
Atomization enthalpy at 298.15 K (kcal/mol): -1773.973590581
Atomization free energy at 298.15 K (kcal/mol): -1636.2177948291