Molecule SMILES: NC(C#C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.04589, 1.61251, 1.07017
Dipole moment mu (Debye): 3.8232
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1116.8838
Zero-point vibrational energy (Hartree): 0.110581
Internal energy at 0 K (Hartree): -416.74258
Internal energy at 298.15 K (Hartree): -416.733535
Enthalpy at 298.15 K (Hartree): -416.732591
Free energy at 298.15 K (Hartree): -416.776508
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1523.597499581
Atomization energy at 298.15 K (kcal/mol): -1531.2537368901
Atomization enthalpy at 298.15 K (kcal/mol): -1539.550660888
Atomization free energy at 298.15 K (kcal/mol): -1421.758436462