Molecule SMILES: OC1CC23NC4C2NC134
Rotational constants A, B, C (GHz): 3.06213, 1.83413, 1.62209
Dipole moment mu (Debye): 2.7211
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 877.9679
Zero-point vibrational energy (Hartree): 0.137314
Internal energy at 0 K (Hartree): -417.814974
Internal energy at 298.15 K (Hartree): -417.808334
Enthalpy at 298.15 K (Hartree): -417.80739
Free energy at 298.15 K (Hartree): -417.845591
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1568.682766213
Atomization energy at 298.15 K (kcal/mol): -1579.6252681551
Atomization enthalpy at 298.15 K (kcal/mol): -1589.108184163
Atomization free energy at 298.15 K (kcal/mol): -1451.3950590231