Molecule SMILES: CCc1cc(c[nH]1)C
Rotational constants A, B, C (GHz): 5.41812, 1.18738, 1.05593
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1188.3876
Zero-point vibrational energy (Hartree): 0.166056
Internal energy at 0 K (Hartree): -327.978773
Internal energy at 298.15 K (Hartree): -327.970106
Enthalpy at 298.15 K (Hartree): -327.969162
Free energy at 298.15 K (Hartree): -328.012337
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1860.253568045
Atomization energy at 298.15 K (kcal/mol): -1871.7018422411
Atomization enthalpy at 298.15 K (kcal/mol): -1882.371377768
Atomization free energy at 298.15 K (kcal/mol): -1734.4499362161