Molecule SMILES: CC#CC1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.21058, 1.18868, 0.97689
Dipole moment mu (Debye): 4.0275
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1284.2752
Zero-point vibrational energy (Hartree): 0.122055
Internal energy at 0 K (Hartree): -400.721405
Internal energy at 298.15 K (Hartree): -400.7117
Enthalpy at 298.15 K (Hartree): -400.710756
Free energy at 298.15 K (Hartree): -400.757119
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1658.9141678501
Atomization energy at 298.15 K (kcal/mol): -1667.0454294721
Atomization enthalpy at 298.15 K (kcal/mol): -1675.935349475
Atomization free energy at 298.15 K (kcal/mol): -1551.818461838