Molecule SMILES: O=C1C(CC1C#N)C#C
Rotational constants A, B, C (GHz): 3.84103, 1.02827, 0.88102
Dipole moment mu (Debye): 4.1543
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1254.8487
Zero-point vibrational energy (Hartree): 0.09895
Internal energy at 0 K (Hartree): -399.528531
Internal energy at 298.15 K (Hartree): -399.520023
Enthalpy at 298.15 K (Hartree): -399.519079
Free energy at 298.15 K (Hartree): -399.562669
Heat capacity at 298.15 K (cal/mol K): 30.364
Atomization energy at 0 K (kcal/mol): -1538.2266168981
Atomization energy at 298.15 K (kcal/mol): -1545.3319013051
Atomization enthalpy at 298.15 K (kcal/mol): -1553.035829298
Atomization free energy at 298.15 K (kcal/mol): -1443.5129184741