Molecule SMILES: OC12CN(C1)C2C#C
Rotational constants A, B, C (GHz): 3.58852, 1.85921, 1.52176
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 851.907
Zero-point vibrational energy (Hartree): 0.118001
Internal energy at 0 K (Hartree): -362.544139
Internal energy at 298.15 K (Hartree): -362.536919
Enthalpy at 298.15 K (Hartree): -362.535975
Free energy at 298.15 K (Hartree): -362.575272
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1451.526208404
Atomization energy at 298.15 K (kcal/mol): -1460.327649638
Atomization enthalpy at 298.15 K (kcal/mol): -1468.625201145
Atomization free energy at 298.15 K (kcal/mol): -1350.683002068