Molecule SMILES: O=CCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.89437, 1.12315, 1.0187
Dipole moment mu (Debye): 3.4026
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1172.5181
Zero-point vibrational energy (Hartree): 0.135728
Internal energy at 0 K (Hartree): -417.893033
Internal energy at 298.15 K (Hartree): -417.88538
Enthalpy at 298.15 K (Hartree): -417.884436
Free energy at 298.15 K (Hartree): -417.926192
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1617.665491244
Atomization energy at 298.15 K (kcal/mol): -1627.9723265691
Atomization enthalpy at 298.15 K (kcal/mol): -1637.455242577
Atomization free energy at 298.15 K (kcal/mol): -1501.9729119321