Molecule SMILES: C1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 4.66484, 3.79355, 2.9092
Dipole moment mu (Debye): 0.4223
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 543.2178
Zero-point vibrational energy (Hartree): 0.128063
Internal energy at 0 K (Hartree): -271.350701
Internal energy at 298.15 K (Hartree): -271.345847
Enthalpy at 298.15 K (Hartree): -271.344903
Free energy at 298.15 K (Hartree): -271.378832
Heat capacity at 298.15 K (cal/mol K): 20.775
Atomization energy at 0 K (kcal/mol): -1519.270197517
Atomization energy at 298.15 K (kcal/mol): -1529.556952554
Atomization enthalpy at 298.15 K (kcal/mol): -1537.85513157
Atomization free energy at 298.15 K (kcal/mol): -1419.548977273