Molecule SMILES: CN(C)c1nc(no1)N
Rotational constants A, B, C (GHz): 4.0531, 1.12572, 0.89243
Dipole moment mu (Debye): 2.8019
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1281.0297
Zero-point vibrational energy (Hartree): 0.136559
Internal energy at 0 K (Hartree): -451.333909
Internal energy at 298.15 K (Hartree): -451.324704
Enthalpy at 298.15 K (Hartree): -451.32376
Free energy at 298.15 K (Hartree): -451.368188
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1596.768186526
Atomization energy at 298.15 K (kcal/mol): -1606.099872865
Atomization enthalpy at 298.15 K (kcal/mol): -1615.582788873
Atomization free energy at 298.15 K (kcal/mol): -1481.162203456