Molecule SMILES: CN(C)c1cncnn1
Rotational constants A, B, C (GHz): 3.67295, 1.30349, 0.97477
Dipole moment mu (Debye): 4.1169
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1182.09
Zero-point vibrational energy (Hartree): 0.136931
Internal energy at 0 K (Hartree): -414.191618
Internal energy at 298.15 K (Hartree): -414.183034
Enthalpy at 298.15 K (Hartree): -414.182089
Free energy at 298.15 K (Hartree): -414.225513
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1644.15515617
Atomization energy at 298.15 K (kcal/mol): -1653.8771531071
Atomization enthalpy at 298.15 K (kcal/mol): -1663.359441606
Atomization free energy at 298.15 K (kcal/mol): -1528.564233316