Molecule SMILES: Cc1cc(c[nH]1)C(C)C
Rotational constants A, B, C (GHz): 3.78148, 0.95325, 0.81608
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1504.4244
Zero-point vibrational energy (Hartree): 0.194066
Internal energy at 0 K (Hartree): -367.267454
Internal energy at 298.15 K (Hartree): -367.257488
Enthalpy at 298.15 K (Hartree): -367.256544
Free energy at 298.15 K (Hartree): -367.30255
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2137.212822812
Atomization energy at 298.15 K (kcal/mol): -2150.5122485581
Atomization enthalpy at 298.15 K (kcal/mol): -2162.960144591
Atomization free energy at 298.15 K (kcal/mol): -1989.8724545941