Molecule SMILES: CC#CCn1cnnc1
Rotational constants A, B, C (GHz): 4.26311, 0.78284, 0.7683
Dipole moment mu (Debye): 6.2513
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1530.9072
Zero-point vibrational energy (Hartree): 0.124601
Internal energy at 0 K (Hartree): -396.913307
Internal energy at 298.15 K (Hartree): -396.904398
Enthalpy at 298.15 K (Hartree): -396.903454
Free energy at 298.15 K (Hartree): -396.950618
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1618.459290129
Atomization energy at 298.15 K (kcal/mol): -1627.0894214061
Atomization enthalpy at 298.15 K (kcal/mol): -1635.979341409
Atomization free energy at 298.15 K (kcal/mol): -1512.0055258241