Molecule SMILES: C1C2C1C1C=CC2C=C1
Rotational constants A, B, C (GHz): 2.65378, 1.9997, 1.99899
Dipole moment mu (Debye): 0.2081
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 858.9395
Zero-point vibrational energy (Hartree): 0.163211
Internal energy at 0 K (Hartree): -348.742645
Internal energy at 298.15 K (Hartree): -348.736476
Enthalpy at 298.15 K (Hartree): -348.735532
Free energy at 298.15 K (Hartree): -348.772476
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1957.179863203
Atomization energy at 298.15 K (kcal/mol): -1970.1969098991
Atomization enthalpy at 298.15 K (kcal/mol): -1980.865817917
Atomization free energy at 298.15 K (kcal/mol): -1826.900209677