Molecule SMILES: OC(C#C)C1NC1C#C
Rotational constants A, B, C (GHz): 3.81669, 1.02528, 0.89458
Dipole moment mu (Debye): 2.9147
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1279.3918
Zero-point vibrational energy (Hartree): 0.121612
Internal energy at 0 K (Hartree): -400.638008
Internal energy at 298.15 K (Hartree): -400.628847
Enthalpy at 298.15 K (Hartree): -400.627902
Free energy at 298.15 K (Hartree): -400.67215
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1606.5817997771
Atomization energy at 298.15 K (kcal/mol): -1615.0544262951
Atomization enthalpy at 298.15 K (kcal/mol): -1623.943718789
Atomization free energy at 298.15 K (kcal/mol): -1498.4996496171