Molecule SMILES: CC(C)Nc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.14698, 0.91175, 0.81864
Dipole moment mu (Debye): 2.2071
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1478.3684
Zero-point vibrational energy (Hartree): 0.183319
Internal energy at 0 K (Hartree): -383.304401
Internal energy at 298.15 K (Hartree): -383.294954
Enthalpy at 298.15 K (Hartree): -383.29401
Free energy at 298.15 K (Hartree): -383.338757
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -2011.793226491
Atomization energy at 298.15 K (kcal/mol): -2024.5291491551
Atomization enthalpy at 298.15 K (kcal/mol): -2036.384049183
Atomization free energy at 298.15 K (kcal/mol): -1870.36587558