Molecule SMILES: O=C1CC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.02867, 1.65418, 1.06839
Dipole moment mu (Debye): 4.9505
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1100.8537
Zero-point vibrational energy (Hartree): 0.098702
Internal energy at 0 K (Hartree): -399.528275
Internal energy at 298.15 K (Hartree): -399.51981
Enthalpy at 298.15 K (Hartree): -399.518865
Free energy at 298.15 K (Hartree): -399.562238
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1538.0659745941
Atomization energy at 298.15 K (kcal/mol): -1545.198241888
Atomization enthalpy at 298.15 K (kcal/mol): -1552.901542372
Atomization free energy at 298.15 K (kcal/mol): -1443.2424620951