Molecule SMILES: O=C(C#C)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.76359, 1.44934, 1.23215
Dipole moment mu (Debye): 3.1386
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1099.124
Zero-point vibrational energy (Hartree): 0.073493
Internal energy at 0 K (Hartree): -398.286561
Internal energy at 298.15 K (Hartree): -398.277394
Enthalpy at 298.15 K (Hartree): -398.276449
Free energy at 298.15 K (Hartree): -398.321501
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1386.7308840821
Atomization energy at 298.15 K (kcal/mol): -1391.6455345701
Atomization enthalpy at 298.15 K (kcal/mol): -1398.162843044
Atomization free energy at 298.15 K (kcal/mol): -1305.8914096481