Molecule SMILES: CC(C)c1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 3.82292, 0.95297, 0.91612
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1393.5846
Zero-point vibrational energy (Hartree): 0.171875
Internal energy at 0 K (Hartree): -399.379662
Internal energy at 298.15 K (Hartree): -399.370036
Enthalpy at 298.15 K (Hartree): -399.369092
Free energy at 298.15 K (Hartree): -399.415021
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -1910.416009996
Atomization energy at 298.15 K (kcal/mol): -1922.1504282961
Atomization enthalpy at 298.15 K (kcal/mol): -1933.412332319
Atomization free energy at 298.15 K (kcal/mol): -1775.9954245791