Molecule SMILES: OCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.8721, 1.26265, 0.91712
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1201.4806
Zero-point vibrational energy (Hartree): 0.116556
Internal energy at 0 K (Hartree): -362.629284
Internal energy at 298.15 K (Hartree): -362.62022
Enthalpy at 298.15 K (Hartree): -362.619276
Free energy at 298.15 K (Hartree): -362.663482
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1504.955462209
Atomization energy at 298.15 K (kcal/mol): -1512.599776847
Atomization enthalpy at 298.15 K (kcal/mol): -1520.897328354
Atomization free energy at 298.15 K (kcal/mol): -1406.035570958