Molecule SMILES: CCn1c(ncn1)N
Rotational constants A, B, C (GHz): 3.31585, 1.96118, 1.34765
Dipole moment mu (Debye): 3.6554
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 917.1566
Zero-point vibrational energy (Hartree): 0.133066
Internal energy at 0 K (Hartree): -376.135248
Internal energy at 298.15 K (Hartree): -376.127504
Enthalpy at 298.15 K (Hartree): -376.126559
Free energy at 298.15 K (Hartree): -376.167832
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1512.630524788
Atomization energy at 298.15 K (kcal/mol): -1521.990449032
Atomization enthalpy at 298.15 K (kcal/mol): -1530.880369035
Atomization free energy at 298.15 K (kcal/mol): -1405.34405604