Molecule SMILES: OC1C(CC1C#N)C#C
Rotational constants A, B, C (GHz): 3.69769, 1.03006, 0.91351
Dipole moment mu (Debye): 3.0242
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1256.7924
Zero-point vibrational energy (Hartree): 0.123028
Internal energy at 0 K (Hartree): -400.713957
Internal energy at 298.15 K (Hartree): -400.705143
Enthalpy at 298.15 K (Hartree): -400.704199
Free energy at 298.15 K (Hartree): -400.747723
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1654.2404808181
Atomization energy at 298.15 K (kcal/mol): -1662.9308529591
Atomization enthalpy at 298.15 K (kcal/mol): -1671.820772962
Atomization free energy at 298.15 K (kcal/mol): -1545.922387274