Molecule SMILES: C#CCNc1cocn1
Rotational constants A, B, C (GHz): 3.71709, 1.04068, 0.92902
Dipole moment mu (Debye): 1.2715
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1244.1769
Zero-point vibrational energy (Hartree): 0.113025
Internal energy at 0 K (Hartree): -416.788126
Internal energy at 298.15 K (Hartree): -416.779994
Enthalpy at 298.15 K (Hartree): -416.77905
Free energy at 298.15 K (Hartree): -416.821842
Heat capacity at 298.15 K (cal/mol K): 29.738
Atomization energy at 0 K (kcal/mol): -1552.178024495
Atomization energy at 298.15 K (kcal/mol): -1560.407177521
Atomization enthalpy at 298.15 K (kcal/mol): -1568.704101519
Atomization free energy at 298.15 K (kcal/mol): -1450.205929468