Molecule SMILES: CC1C(CC#C)C1C#N
Rotational constants A, B, C (GHz): 2.31612, 1.20025, 0.94619
Dipole moment mu (Debye): 4.1667
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1294.57
Zero-point vibrational energy (Hartree): 0.145885
Internal energy at 0 K (Hartree): -364.785215
Internal energy at 298.15 K (Hartree): -364.775627
Enthalpy at 298.15 K (Hartree): -364.774682
Free energy at 298.15 K (Hartree): -364.820141
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1835.2887499891
Atomization energy at 298.15 K (kcal/mol): -1845.2711631611
Atomization enthalpy at 298.15 K (kcal/mol): -1855.346447665
Atomization free energy at 298.15 K (kcal/mol): -1714.5836287851