Molecule SMILES: CCNc1c(onn1)N
Rotational constants A, B, C (GHz): 3.21245, 1.04703, 0.82972
Dipole moment mu (Debye): 4.3978
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1376.0615
Zero-point vibrational energy (Hartree): 0.134642
Internal energy at 0 K (Hartree): -451.302155
Internal energy at 298.15 K (Hartree): -451.292579
Enthalpy at 298.15 K (Hartree): -451.291635
Free energy at 298.15 K (Hartree): -451.337676
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1576.84226574
Atomization energy at 298.15 K (kcal/mol): -1585.94114624
Atomization enthalpy at 298.15 K (kcal/mol): -1595.424062248
Atomization free energy at 298.15 K (kcal/mol): -1462.015648848