Molecule SMILES: CC(C)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 4.36274, 0.94132, 0.87367
Dipole moment mu (Debye): 2.0768
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1368.308
Zero-point vibrational energy (Hartree): 0.148793
Internal energy at 0 K (Hartree): -431.439079
Internal energy at 298.15 K (Hartree): -431.430235
Enthalpy at 298.15 K (Hartree): -431.429291
Free energy at 298.15 K (Hartree): -431.473258
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1650.492369561
Atomization energy at 298.15 K (kcal/mol): -1660.939139393
Atomization enthalpy at 298.15 K (kcal/mol): -1671.015051406
Atomization free energy at 298.15 K (kcal/mol): -1528.086071458