Molecule SMILES: C1C2C3NC3CN12
Rotational constants A, B, C (GHz): 4.91148, 3.22618, 2.60083
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 59.44
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 574.5685
Zero-point vibrational energy (Hartree): 0.128362
Internal energy at 0 K (Hartree): -304.643927
Internal energy at 298.15 K (Hartree): -304.638715
Enthalpy at 298.15 K (Hartree): -304.637771
Free energy at 298.15 K (Hartree): -304.672533
Heat capacity at 298.15 K (cal/mol K): 21.407
Atomization energy at 0 K (kcal/mol): -1405.721188949
Atomization energy at 298.15 K (kcal/mol): -1415.782040746
Atomization enthalpy at 298.15 K (kcal/mol): -1424.080219762
Atomization free energy at 298.15 K (kcal/mol): -1305.681821642