Molecule SMILES: OC(C#N)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.82449, 1.34513, 1.02363
Dipole moment mu (Debye): 2.0887
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1127.2369
Zero-point vibrational energy (Hartree): 0.110528
Internal energy at 0 K (Hartree): -416.740332
Internal energy at 298.15 K (Hartree): -416.731254
Enthalpy at 298.15 K (Hartree): -416.73031
Free energy at 298.15 K (Hartree): -416.774278
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1522.1868593491
Atomization energy at 298.15 K (kcal/mol): -1529.822388861
Atomization enthalpy at 298.15 K (kcal/mol): -1538.119312859
Atomization free energy at 298.15 K (kcal/mol): -1420.359091392