Molecule SMILES: CN(C)c1cnoc1N
Rotational constants A, B, C (GHz): 2.65191, 1.32451, 1.06436
Dipole moment mu (Debye): 3.7143
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1187.5017
Zero-point vibrational energy (Hartree): 0.147445
Internal energy at 0 K (Hartree): -435.243202
Internal energy at 298.15 K (Hartree): -435.234096
Enthalpy at 298.15 K (Hartree): -435.233152
Free energy at 298.15 K (Hartree): -435.277414
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1688.452899007
Atomization energy at 298.15 K (kcal/mol): -1698.7358889901
Atomization enthalpy at 298.15 K (kcal/mol): -1708.811801003
Atomization free energy at 298.15 K (kcal/mol): -1566.427498867