Molecule SMILES: CC(C)n1cc(nn1)N
Rotational constants A, B, C (GHz): 3.71477, 0.99876, 0.95242
Dipole moment mu (Debye): 4.1589
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1335.4186
Zero-point vibrational energy (Hartree): 0.159966
Internal energy at 0 K (Hartree): -415.396146
Internal energy at 298.15 K (Hartree): -415.386918
Enthalpy at 298.15 K (Hartree): -415.385974
Free energy at 298.15 K (Hartree): -415.430567
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1772.155697008
Atomization energy at 298.15 K (kcal/mol): -1783.250683637
Atomization enthalpy at 298.15 K (kcal/mol): -1793.919591655
Atomization free energy at 298.15 K (kcal/mol): -1643.523882116