Molecule SMILES: C1C2C3C=CC1C=CC23
Rotational constants A, B, C (GHz): 2.35496, 2.27925, 1.91745
Dipole moment mu (Debye): 0.3797
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 863.7268
Zero-point vibrational energy (Hartree): 0.164146
Internal energy at 0 K (Hartree): -348.774704
Internal energy at 298.15 K (Hartree): -348.768481
Enthalpy at 298.15 K (Hartree): -348.767537
Free energy at 298.15 K (Hartree): -348.804643
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1977.297174234
Atomization energy at 298.15 K (kcal/mol): -1990.2803354441
Atomization enthalpy at 298.15 K (kcal/mol): -2000.949243462
Atomization free energy at 298.15 K (kcal/mol): -1847.0852916801