Molecule SMILES: CC(C)Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 3.97558, 0.89035, 0.83747
Dipole moment mu (Debye): 2.6436
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1472.6174
Zero-point vibrational energy (Hartree): 0.183833
Internal energy at 0 K (Hartree): -383.306887
Internal energy at 298.15 K (Hartree): -383.297607
Enthalpy at 298.15 K (Hartree): -383.296663
Free energy at 298.15 K (Hartree): -383.341742
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -2013.3532138651
Atomization energy at 298.15 K (kcal/mol): -2026.1939305321
Atomization enthalpy at 298.15 K (kcal/mol): -2038.04883056
Atomization free energy at 298.15 K (kcal/mol): -1872.2389899451