Molecule SMILES: OC12C3C1C1=CCC3C21
Rotational constants A, B, C (GHz): 4.21751, 1.58588, 1.44853
Dipole moment mu (Debye): 0.3235
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 918.2307
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -384.557517
Internal energy at 298.15 K (Hartree): -384.550861
Enthalpy at 298.15 K (Hartree): -384.549917
Free energy at 298.15 K (Hartree): -384.5879
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1704.6771442021
Atomization energy at 298.15 K (kcal/mol): -1715.6108610181
Atomization enthalpy at 298.15 K (kcal/mol): -1725.093777026
Atomization free energy at 298.15 K (kcal/mol): -1587.8588137441