Molecule SMILES: N#CCN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.74345, 1.05251, 0.98373
Dipole moment mu (Debye): 5.5551
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1170.4532
Zero-point vibrational energy (Hartree): 0.111711
Internal energy at 0 K (Hartree): -416.70166
Internal energy at 298.15 K (Hartree): -416.694251
Enthalpy at 298.15 K (Hartree): -416.693307
Free energy at 298.15 K (Hartree): -416.734282
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1497.919831301
Atomization energy at 298.15 K (kcal/mol): -1506.602673334
Atomization enthalpy at 298.15 K (kcal/mol): -1514.899597332
Atomization free energy at 298.15 K (kcal/mol): -1395.261241428