Molecule SMILES: CC#CCc1nnon1
Rotational constants A, B, C (GHz): 4.46396, 0.7953, 0.74474
Dipole moment mu (Debye): 2.9397
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1508.6604
Zero-point vibrational energy (Hartree): 0.099029
Internal energy at 0 K (Hartree): -432.788805
Internal energy at 298.15 K (Hartree): -432.780123
Enthalpy at 298.15 K (Hartree): -432.779179
Free energy at 298.15 K (Hartree): -432.825138
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1403.9999317621
Atomization energy at 298.15 K (kcal/mol): -1410.9947745851
Atomization enthalpy at 298.15 K (kcal/mol): -1418.698702578
Atomization free energy at 298.15 K (kcal/mol): -1310.047401755