Molecule SMILES: Cc1cc([nH]c1)C(C)C
Rotational constants A, B, C (GHz): 3.86286, 0.89866, 0.87132
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 90.99
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1497.9589
Zero-point vibrational energy (Hartree): 0.194003
Internal energy at 0 K (Hartree): -367.267715
Internal energy at 298.15 K (Hartree): -367.25767
Enthalpy at 298.15 K (Hartree): -367.256726
Free energy at 298.15 K (Hartree): -367.302946
Heat capacity at 298.15 K (cal/mol K): 37.269
Atomization energy at 0 K (kcal/mol): -2137.3766026611
Atomization energy at 298.15 K (kcal/mol): -2150.6264551961
Atomization enthalpy at 298.15 K (kcal/mol): -2163.074351229
Atomization free energy at 298.15 K (kcal/mol): -1990.1209481581