Molecule SMILES: Cn1c(ncn1)N(C)C
Rotational constants A, B, C (GHz): 2.67895, 1.51908, 1.0706
Dipole moment mu (Debye): 3.333
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1158.7733
Zero-point vibrational energy (Hartree): 0.160641
Internal energy at 0 K (Hartree): -415.404696
Internal energy at 298.15 K (Hartree): -415.395532
Enthalpy at 298.15 K (Hartree): -415.394588
Free energy at 298.15 K (Hartree): -415.438685
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1777.520898958
Atomization energy at 298.15 K (kcal/mol): -1788.656046163
Atomization enthalpy at 298.15 K (kcal/mol): -1799.324954181
Atomization free energy at 298.15 K (kcal/mol): -1648.618000178