Molecule SMILES: CN(C)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.63578, 1.56566, 1.20037
Dipole moment mu (Debye): 2.4908
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 991.0561
Zero-point vibrational energy (Hartree): 0.14389
Internal energy at 0 K (Hartree): -360.04504
Internal energy at 298.15 K (Hartree): -360.037111
Enthalpy at 298.15 K (Hartree): -360.036167
Free energy at 298.15 K (Hartree): -360.077624
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1604.62836426
Atomization energy at 298.15 K (kcal/mol): -1614.761379592
Atomization enthalpy at 298.15 K (kcal/mol): -1624.244923109
Atomization free energy at 298.15 K (kcal/mol): -1490.964521545