Molecule SMILES: CCC1=CC=CC=CC1
Rotational constants A, B, C (GHz): 2.90176, 1.26221, 1.01916
Dipole moment mu (Debye): 0.6306
Isotropic polarizability alpha (Bohr^3): 95.06
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1259.8773
Zero-point vibrational energy (Hartree): 0.184132
Internal energy at 0 K (Hartree): -349.984701
Internal energy at 298.15 K (Hartree): -349.976114
Enthalpy at 298.15 K (Hartree): -349.975169
Free energy at 298.15 K (Hartree): -350.017935
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -2108.729561793
Atomization energy at 298.15 K (kcal/mol): -2122.0063972151
Atomization enthalpy at 298.15 K (kcal/mol): -2133.860669734
Atomization free energy at 298.15 K (kcal/mol): -1967.2143596221