Molecule SMILES: CN(C)c1c(non1)N
Rotational constants A, B, C (GHz): 2.64054, 1.508, 1.0202
Dipole moment mu (Debye): 4.6556
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1151.6066
Zero-point vibrational energy (Hartree): 0.136317
Internal energy at 0 K (Hartree): -451.274957
Internal energy at 298.15 K (Hartree): -451.266226
Enthalpy at 298.15 K (Hartree): -451.265282
Free energy at 298.15 K (Hartree): -451.308245
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1559.775275958
Atomization energy at 298.15 K (kcal/mol): -1569.404401563
Atomization enthalpy at 298.15 K (kcal/mol): -1578.887317571
Atomization free energy at 298.15 K (kcal/mol): -1443.547431469