Molecule SMILES: CCN(C)c1cnoc1
Rotational constants A, B, C (GHz): 3.10454, 1.1795, 0.93642
Dipole moment mu (Debye): 4.2073
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1276.7783
Zero-point vibrational energy (Hartree): 0.15912
Internal energy at 0 K (Hartree): -419.184975
Internal energy at 298.15 K (Hartree): -419.17592
Enthalpy at 298.15 K (Hartree): -419.174976
Free energy at 298.15 K (Hartree): -419.219355
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1800.519103808
Atomization energy at 298.15 K (kcal/mol): -1811.7232770031
Atomization enthalpy at 298.15 K (kcal/mol): -1822.392185021
Atomization free energy at 298.15 K (kcal/mol): -1672.221751213