Molecule SMILES: CC(C)Nc1cc[nH]c1
Rotational constants A, B, C (GHz): 4.15005, 0.89618, 0.82237
Dipole moment mu (Debye): 1.3251
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.1671
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1480.9205
Zero-point vibrational energy (Hartree): 0.183161
Internal energy at 0 K (Hartree): -383.302819
Internal energy at 298.15 K (Hartree): -383.293308
Enthalpy at 298.15 K (Hartree): -383.292364
Free energy at 298.15 K (Hartree): -383.337277
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -2010.800507253
Atomization energy at 298.15 K (kcal/mol): -2023.4962693411
Atomization enthalpy at 298.15 K (kcal/mol): -2035.351169369
Atomization free energy at 298.15 K (kcal/mol): -1869.43716226