Molecule SMILES: CC(C)Nc1ccn[nH]1
Rotational constants A, B, C (GHz): 4.26488, 0.90472, 0.82645
Dipole moment mu (Debye): 3.6941
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1451.3478
Zero-point vibrational energy (Hartree): 0.172126
Internal energy at 0 K (Hartree): -399.349807
Internal energy at 298.15 K (Hartree): -399.34055
Enthalpy at 298.15 K (Hartree): -399.339606
Free energy at 298.15 K (Hartree): -399.384114
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1891.681728801
Atomization energy at 298.15 K (kcal/mol): -1903.6476979221
Atomization enthalpy at 298.15 K (kcal/mol): -1914.909601945
Atomization free energy at 298.15 K (kcal/mol): -1756.601003916