Molecule SMILES: C1C2C3C=CC=CC1C23
Rotational constants A, B, C (GHz): 2.68613, 2.00521, 1.43803
Dipole moment mu (Debye): 0.6616
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 953.3565
Zero-point vibrational energy (Hartree): 0.163267
Internal energy at 0 K (Hartree): -348.737146
Internal energy at 298.15 K (Hartree): -348.730522
Enthalpy at 298.15 K (Hartree): -348.729578
Free energy at 298.15 K (Hartree): -348.767704
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1953.729191212
Atomization energy at 298.15 K (kcal/mol): -1966.4607213131
Atomization enthalpy at 298.15 K (kcal/mol): -1977.129629331
Atomization free energy at 298.15 K (kcal/mol): -1823.905736729