Molecule SMILES: OC1CC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.53095, 1.3929, 1.02661
Dipole moment mu (Debye): 3.3711
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1146.8827
Zero-point vibrational energy (Hartree): 0.123049
Internal energy at 0 K (Hartree): -400.714098
Internal energy at 298.15 K (Hartree): -400.705337
Enthalpy at 298.15 K (Hartree): -400.704393
Free energy at 298.15 K (Hartree): -400.74771
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1654.328959587
Atomization energy at 298.15 K (kcal/mol): -1663.052589705
Atomization enthalpy at 298.15 K (kcal/mol): -1671.942509708
Atomization free energy at 298.15 K (kcal/mol): -1545.9142296571