Molecule SMILES: OC1(CC1(O)C#N)C#C
Rotational constants A, B, C (GHz): 2.0541, 1.72828, 1.11575
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1064.859
Zero-point vibrational energy (Hartree): 0.096891
Internal energy at 0 K (Hartree): -436.629661
Internal energy at 298.15 K (Hartree): -436.620545
Enthalpy at 298.15 K (Hartree): -436.619601
Free energy at 298.15 K (Hartree): -436.6631
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -1465.0107493051
Atomization energy at 298.15 K (kcal/mol): -1471.733880731
Atomization enthalpy at 298.15 K (kcal/mol): -1479.437808724
Atomization free energy at 298.15 K (kcal/mol): -1369.602398418