Molecule SMILES: C1C2C3C4C=CC2C1C34
Rotational constants A, B, C (GHz): 3.17857, 2.13636, 1.72468
Dipole moment mu (Debye): 0.4706
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 853.4799
Zero-point vibrational energy (Hartree): 0.164402
Internal energy at 0 K (Hartree): -348.740886
Internal energy at 298.15 K (Hartree): -348.735204
Enthalpy at 298.15 K (Hartree): -348.73426
Free energy at 298.15 K (Hartree): -348.770395
Heat capacity at 298.15 K (cal/mol K): 26.133
Atomization energy at 0 K (kcal/mol): -1956.076074872
Atomization energy at 298.15 K (kcal/mol): -1969.3987184511
Atomization enthalpy at 298.15 K (kcal/mol): -1980.067626469
Atomization free energy at 298.15 K (kcal/mol): -1825.5943634481