Molecule SMILES: OC(CNCC#N)C#C
Rotational constants A, B, C (GHz): 5.42995, 0.63757, 0.60701
Dipole moment mu (Debye): 5.0411
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1755.9175
Zero-point vibrational energy (Hartree): 0.133853
Internal energy at 0 K (Hartree): -417.960586
Internal energy at 298.15 K (Hartree): -417.950496
Enthalpy at 298.15 K (Hartree): -417.949552
Free energy at 298.15 K (Hartree): -417.996774
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1660.055606721
Atomization energy at 298.15 K (kcal/mol): -1668.8332026131
Atomization enthalpy at 298.15 K (kcal/mol): -1678.316118621
Atomization free energy at 298.15 K (kcal/mol): -1546.26375217