Molecule SMILES: C#Cc1c(non1)C#C
Rotational constants A, B, C (GHz): 1.98186, 1.97621, 0.98952
Dipole moment mu (Debye): 3.8022
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1073.1414
Zero-point vibrational energy (Hartree): 0.063907
Internal energy at 0 K (Hartree): -414.295432
Internal energy at 298.15 K (Hartree): -414.28798
Enthalpy at 298.15 K (Hartree): -414.287036
Free energy at 298.15 K (Hartree): -414.327613
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1243.693345077
Atomization energy at 298.15 K (kcal/mol): -1248.794993247
Atomization enthalpy at 298.15 K (kcal/mol): -1254.719933225
Atomization free energy at 298.15 K (kcal/mol): -1167.499947279