Molecule SMILES: C#CCN1CC1C#C
Rotational constants A, B, C (GHz): 2.66872, 1.99469, 1.4172
Dipole moment mu (Debye): 0.6967
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 905.2343
Zero-point vibrational energy (Hartree): 0.116129
Internal energy at 0 K (Hartree): -325.414872
Internal energy at 298.15 K (Hartree): -325.406617
Enthalpy at 298.15 K (Hartree): -325.405673
Free energy at 298.15 K (Hartree): -325.447555
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1507.085855264
Atomization energy at 298.15 K (kcal/mol): -1515.238452192
Atomization enthalpy at 298.15 K (kcal/mol): -1523.536003699
Atomization free energy at 298.15 K (kcal/mol): -1407.4713115501