Molecule SMILES: C#Cc1c(ocn1)C#C
Rotational constants A, B, C (GHz): 2.05332, 1.89763, 0.9862
Dipole moment mu (Debye): 1.4796
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1092.7934
Zero-point vibrational energy (Hartree): 0.076465
Internal energy at 0 K (Hartree): -398.314247
Internal energy at 298.15 K (Hartree): -398.306656
Enthalpy at 298.15 K (Hartree): -398.305712
Free energy at 298.15 K (Hartree): -398.346466
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1404.1040982561
Atomization energy at 298.15 K (kcal/mol): -1410.007702928
Atomization enthalpy at 298.15 K (kcal/mol): -1416.5256389111
Atomization free energy at 298.15 K (kcal/mol): -1321.5571718331