Molecule SMILES: CN(C)c1ncncn1
Rotational constants A, B, C (GHz): 3.8032, 1.30807, 0.98537
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1173.4748
Zero-point vibrational energy (Hartree): 0.138329
Internal energy at 0 K (Hartree): -414.248458
Internal energy at 298.15 K (Hartree): -414.239993
Enthalpy at 298.15 K (Hartree): -414.239049
Free energy at 298.15 K (Hartree): -414.282143
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1679.82276773
Atomization energy at 298.15 K (kcal/mol): -1689.6194382381
Atomization enthalpy at 298.15 K (kcal/mol): -1699.102354246
Atomization free energy at 298.15 K (kcal/mol): -1564.100067986