Molecule SMILES: OC12C3C1C1=CC3C2=C1
Rotational constants A, B, C (GHz): 4.03697, 1.85557, 1.74599
Dipole moment mu (Debye): 0.9114
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 800.6664
Zero-point vibrational energy (Hartree): 0.112512
Internal energy at 0 K (Hartree): -383.282668
Internal energy at 298.15 K (Hartree): -383.276594
Enthalpy at 298.15 K (Hartree): -383.27565
Free energy at 298.15 K (Hartree): -383.31254
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1532.5495429751
Atomization energy at 298.15 K (kcal/mol): -1542.0713645411
Atomization enthalpy at 298.15 K (kcal/mol): -1550.368288539
Atomization free energy at 298.15 K (kcal/mol): -1428.7815171901