Molecule SMILES: CCC12C3NC3C1N2C
Rotational constants A, B, C (GHz): 2.49208, 1.45839, 1.24428
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1146.1052
Zero-point vibrational energy (Hartree): 0.181256
Internal energy at 0 K (Hartree): -383.160453
Internal energy at 298.15 K (Hartree): -383.151393
Enthalpy at 298.15 K (Hartree): -383.150449
Free energy at 298.15 K (Hartree): -383.194074
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1921.4645609591
Atomization energy at 298.15 K (kcal/mol): -1934.443329606
Atomization enthalpy at 298.15 K (kcal/mol): -1946.298229634
Atomization free energy at 298.15 K (kcal/mol): -1779.575990933