Molecule SMILES: OC12C3C1C1=CC2C3=C1
Rotational constants A, B, C (GHz): 3.36333, 1.66761, 1.17333
Dipole moment mu (Debye): 2.9472
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.0925
Electronic spatial extent r2 (Bohr^2): 983.1255
Zero-point vibrational energy (Hartree): 0.112513
Internal energy at 0 K (Hartree): -383.402375
Internal energy at 298.15 K (Hartree): -383.395337
Enthalpy at 298.15 K (Hartree): -383.394393
Free energy at 298.15 K (Hartree): -383.433536
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1607.6667628381
Atomization energy at 298.15 K (kcal/mol): -1616.5836657281
Atomization enthalpy at 298.15 K (kcal/mol): -1624.880589726
Atomization free energy at 298.15 K (kcal/mol): -1504.7075961541