Molecule SMILES: CN(C)c1nc(co1)N
Rotational constants A, B, C (GHz): 3.87714, 1.12765, 0.88682
Dipole moment mu (Debye): 1.636
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1303.8436
Zero-point vibrational energy (Hartree): 0.147999
Internal energy at 0 K (Hartree): -435.292342
Internal energy at 298.15 K (Hartree): -435.282919
Enthalpy at 298.15 K (Hartree): -435.281975
Free energy at 298.15 K (Hartree): -435.326614
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1719.288691267
Atomization energy at 298.15 K (kcal/mol): -1729.372760897
Atomization enthalpy at 298.15 K (kcal/mol): -1739.44867291
Atomization free energy at 298.15 K (kcal/mol): -1597.300941667