Molecule SMILES: CCc1ccc(n1C)C
Rotational constants A, B, C (GHz): 2.86092, 1.2544, 0.94638
Dipole moment mu (Debye): 1.9521
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1331.5281
Zero-point vibrational energy (Hartree): 0.193967
Internal energy at 0 K (Hartree): -367.263417
Internal energy at 298.15 K (Hartree): -367.253361
Enthalpy at 298.15 K (Hartree): -367.252417
Free energy at 298.15 K (Hartree): -367.298527
Heat capacity at 298.15 K (cal/mol K): 36.726
Atomization energy at 0 K (kcal/mol): -2134.6795689791
Atomization energy at 298.15 K (kcal/mol): -2147.9225189151
Atomization enthalpy at 298.15 K (kcal/mol): -2160.370414948
Atomization free energy at 298.15 K (kcal/mol): -1987.3479858871