Molecule SMILES: CCc1cccc(c1)C
Rotational constants A, B, C (GHz): 2.88055, 1.13958, 0.87904
Dipole moment mu (Debye): 0.2932
Isotropic polarizability alpha (Bohr^3): 94.22
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1403.8861
Zero-point vibrational energy (Hartree): 0.183522
Internal energy at 0 K (Hartree): -350.040171
Internal energy at 298.15 K (Hartree): -350.030964
Enthalpy at 298.15 K (Hartree): -350.03002
Free energy at 298.15 K (Hartree): -350.075407
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -2143.537486023
Atomization energy at 298.15 K (kcal/mol): -2156.4252658651
Atomization enthalpy at 298.15 K (kcal/mol): -2168.280165893
Atomization free energy at 298.15 K (kcal/mol): -2003.27855687