Molecule SMILES: Cc1c(c([nH]c1C)C)C
Rotational constants A, B, C (GHz): 2.17651, 1.52837, 0.91832
Dipole moment mu (Debye): 1.6277
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1342.1702
Zero-point vibrational energy (Hartree): 0.192361
Internal energy at 0 K (Hartree): -367.278418
Internal energy at 298.15 K (Hartree): -367.267463
Enthalpy at 298.15 K (Hartree): -367.266519
Free energy at 298.15 K (Hartree): -367.314491
Heat capacity at 298.15 K (cal/mol K): 38.88
Atomization energy at 0 K (kcal/mol): -2144.092831488
Atomization energy at 298.15 K (kcal/mol): -2156.7716508331
Atomization enthalpy at 298.15 K (kcal/mol): -2169.219546866
Atomization free energy at 298.15 K (kcal/mol): -1997.365539563