Molecule SMILES: Cc1cc(n[nH]1)C(C)C
Rotational constants A, B, C (GHz): 3.5275, 0.95179, 0.90054
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1441.8585
Zero-point vibrational energy (Hartree): 0.182639
Internal energy at 0 K (Hartree): -383.314366
Internal energy at 298.15 K (Hartree): -383.304441
Enthalpy at 298.15 K (Hartree): -383.303497
Free energy at 298.15 K (Hartree): -383.350231
Heat capacity at 298.15 K (cal/mol K): 35.877
Atomization energy at 0 K (kcal/mol): -2018.046353676
Atomization energy at 298.15 K (kcal/mol): -2030.482327038
Atomization enthalpy at 298.15 K (kcal/mol): -2042.337227066
Atomization free energy at 298.15 K (kcal/mol): -1877.5659138461