Molecule SMILES: Cc1cn[nH]c1N(C)C
Rotational constants A, B, C (GHz): 2.47088, 1.4836, 1.00975
Dipole moment mu (Debye): 3.2359
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1223.193
Zero-point vibrational energy (Hartree): 0.171599
Internal energy at 0 K (Hartree): -399.340036
Internal energy at 298.15 K (Hartree): -399.330515
Enthalpy at 298.15 K (Hartree): -399.329571
Free energy at 298.15 K (Hartree): -399.374405
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1885.550338362
Atomization energy at 298.15 K (kcal/mol): -1897.3506451071
Atomization enthalpy at 298.15 K (kcal/mol): -1908.61254913
Atomization free energy at 298.15 K (kcal/mol): -1750.5085190351