Molecule SMILES: CC#Cc1c(cno1)C
Rotational constants A, B, C (GHz): 3.36127, 0.99055, 0.77245
Dipole moment mu (Debye): 3.8348
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1451.5801
Zero-point vibrational energy (Hartree): 0.122991
Internal energy at 0 K (Hartree): -400.733979
Internal energy at 298.15 K (Hartree): -400.724796
Enthalpy at 298.15 K (Hartree): -400.723852
Free energy at 298.15 K (Hartree): -400.770118
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1666.8044660161
Atomization energy at 298.15 K (kcal/mol): -1675.2632873361
Atomization enthalpy at 298.15 K (kcal/mol): -1684.153207339
Atomization free energy at 298.15 K (kcal/mol): -1559.9754513291