Molecule SMILES: CC(C)c1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 4.05338, 0.9148, 0.89268
Dipole moment mu (Debye): 2.1725
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1419.033
Zero-point vibrational energy (Hartree): 0.172149
Internal energy at 0 K (Hartree): -399.36226
Internal energy at 298.15 K (Hartree): -399.352706
Enthalpy at 298.15 K (Hartree): -399.351762
Free energy at 298.15 K (Hartree): -399.396989
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1899.4960983781
Atomization energy at 298.15 K (kcal/mol): -1911.2756973261
Atomization enthalpy at 298.15 K (kcal/mol): -1922.537601349
Atomization free energy at 298.15 K (kcal/mol): -1764.6801822911