Molecule SMILES: CC1=CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.26101, 1.36424, 1.2982
Dipole moment mu (Debye): 0.3527
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1049.4396
Zero-point vibrational energy (Hartree): 0.160951
Internal energy at 0 K (Hartree): -348.715343
Internal energy at 298.15 K (Hartree): -348.708341
Enthalpy at 298.15 K (Hartree): -348.707397
Free energy at 298.15 K (Hartree): -348.746288
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1940.0476124851
Atomization energy at 298.15 K (kcal/mol): -1952.5419441841
Atomization enthalpy at 298.15 K (kcal/mol): -1963.210852202
Atomization free energy at 298.15 K (kcal/mol): -1810.4670039851