Molecule SMILES: Cc1cc[nH]c1C(C)C
Rotational constants A, B, C (GHz): 2.37943, 1.28562, 1.02668
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1305.8916
Zero-point vibrational energy (Hartree): 0.19394
Internal energy at 0 K (Hartree): -367.266442
Internal energy at 298.15 K (Hartree): -367.256353
Enthalpy at 298.15 K (Hartree): -367.255409
Free energy at 298.15 K (Hartree): -367.302198
Heat capacity at 298.15 K (cal/mol K): 37.249
Atomization energy at 0 K (kcal/mol): -2136.577783704
Atomization energy at 298.15 K (kcal/mol): -2149.8000258431
Atomization enthalpy at 298.15 K (kcal/mol): -2162.247921876
Atomization free energy at 298.15 K (kcal/mol): -1989.651571426