Molecule SMILES: CN(C)c1conc1N
Rotational constants A, B, C (GHz): 2.63555, 1.44363, 1.01552
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1179.2321
Zero-point vibrational energy (Hartree): 0.148261
Internal energy at 0 K (Hartree): -435.243132
Internal energy at 298.15 K (Hartree): -435.234333
Enthalpy at 298.15 K (Hartree): -435.233389
Free energy at 298.15 K (Hartree): -435.276481
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1688.408973377
Atomization energy at 298.15 K (kcal/mol): -1698.884608623
Atomization enthalpy at 298.15 K (kcal/mol): -1708.960520636
Atomization free energy at 298.15 K (kcal/mol): -1565.84203297