Molecule SMILES: CC1C(C#C)C1(O)C#N
Rotational constants A, B, C (GHz): 2.5567, 1.25008, 1.07114
Dipole moment mu (Debye): 4.0197
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1171.2987
Zero-point vibrational energy (Hartree): 0.121043
Internal energy at 0 K (Hartree): -400.712724
Internal energy at 298.15 K (Hartree): -400.703085
Enthalpy at 298.15 K (Hartree): -400.702141
Free energy at 298.15 K (Hartree): -400.747017
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -1653.466762221
Atomization energy at 298.15 K (kcal/mol): -1661.6394394371
Atomization enthalpy at 298.15 K (kcal/mol): -1670.52935944
Atomization free energy at 298.15 K (kcal/mol): -1545.4793659201