Molecule SMILES: CN(C)c1cc(no1)N
Rotational constants A, B, C (GHz): 4.11733, 1.06452, 0.85917
Dipole moment mu (Debye): 3.7132
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1336.581
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -435.256763
Internal energy at 298.15 K (Hartree): -435.247462
Enthalpy at 298.15 K (Hartree): -435.246518
Free energy at 298.15 K (Hartree): -435.290916
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1696.962548556
Atomization energy at 298.15 K (kcal/mol): -1707.123174284
Atomization enthalpy at 298.15 K (kcal/mol): -1717.199086297
Atomization free energy at 298.15 K (kcal/mol): -1574.900125385