Molecule SMILES: OC1(CNC1C#C)C#C
Rotational constants A, B, C (GHz): 2.45122, 1.33671, 1.11207
Dipole moment mu (Debye): 2.4024
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1143.8133
Zero-point vibrational energy (Hartree): 0.121044
Internal energy at 0 K (Hartree): -400.638792
Internal energy at 298.15 K (Hartree): -400.629498
Enthalpy at 298.15 K (Hartree): -400.628554
Free energy at 298.15 K (Hartree): -400.672655
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1607.073766833
Atomization energy at 298.15 K (kcal/mol): -1615.462934654
Atomization enthalpy at 298.15 K (kcal/mol): -1624.352854657
Atomization free energy at 298.15 K (kcal/mol): -1498.816541662