Molecule SMILES: CN(C)c1cn[nH]c1N
Rotational constants A, B, C (GHz): 2.59949, 1.33239, 1.06836
Dipole moment mu (Debye): 2.6886
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1200.8575
Zero-point vibrational energy (Hartree): 0.16071
Internal energy at 0 K (Hartree): -415.385876
Internal energy at 298.15 K (Hartree): -415.376567
Enthalpy at 298.15 K (Hartree): -415.375622
Free energy at 298.15 K (Hartree): -415.420219
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1765.711179578
Atomization energy at 298.15 K (kcal/mol): -1776.7553379781
Atomization enthalpy at 298.15 K (kcal/mol): -1787.423618487
Atomization free energy at 298.15 K (kcal/mol): -1637.030418984