Molecule SMILES: CCc1c(c[nH]n1)C
Rotational constants A, B, C (GHz): 3.0179, 1.85573, 1.26223
Dipole moment mu (Debye): 1.9648
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1000.5652
Zero-point vibrational energy (Hartree): 0.154876
Internal energy at 0 K (Hartree): -344.021898
Internal energy at 298.15 K (Hartree): -344.013492
Enthalpy at 298.15 K (Hartree): -344.012548
Free energy at 298.15 K (Hartree): -344.055382
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1738.710722326
Atomization energy at 298.15 K (kcal/mol): -1749.433596118
Atomization enthalpy at 298.15 K (kcal/mol): -1759.51013564
Atomization free energy at 298.15 K (kcal/mol): -1619.2342637441