Molecule SMILES: OC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 4.65045, 1.31817, 1.26178
Dipole moment mu (Debye): 5.2174
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 962.3297
Zero-point vibrational energy (Hartree): 0.093176
Internal energy at 0 K (Hartree): -361.418638
Internal energy at 298.15 K (Hartree): -361.410675
Enthalpy at 298.15 K (Hartree): -361.409731
Free energy at 298.15 K (Hartree): -361.450769
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1373.115821309
Atomization energy at 298.15 K (kcal/mol): -1379.6739178681
Atomization enthalpy at 298.15 K (kcal/mol): -1386.785477365
Atomization free energy at 298.15 K (kcal/mol): -1286.269830727