Molecule SMILES: CCc1c(c(c[nH]1)C)C
Rotational constants A, B, C (GHz): 2.8299, 1.17525, 0.89949
Dipole moment mu (Debye): 1.5535
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1392.5811
Zero-point vibrational energy (Hartree): 0.193586
Internal energy at 0 K (Hartree): -367.271429
Internal energy at 298.15 K (Hartree): -367.261043
Enthalpy at 298.15 K (Hartree): -367.260099
Free energy at 298.15 K (Hartree): -367.307201
Heat capacity at 298.15 K (cal/mol K): 37.705
Atomization energy at 0 K (kcal/mol): -2139.7071710871
Atomization energy at 298.15 K (kcal/mol): -2152.7430430531
Atomization enthalpy at 298.15 K (kcal/mol): -2165.190939086
Atomization free energy at 298.15 K (kcal/mol): -1992.7909989531