Molecule SMILES: CC#Cc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 6.09958, 0.75428, 0.6741
Dipole moment mu (Debye): 4.0192
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1603.8453
Zero-point vibrational energy (Hartree): 0.112957
Internal energy at 0 K (Hartree): -416.851875
Internal energy at 298.15 K (Hartree): -416.842981
Enthalpy at 298.15 K (Hartree): -416.842037
Free energy at 298.15 K (Hartree): -416.888111
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1592.1810957361
Atomization energy at 298.15 K (kcal/mol): -1599.9320869041
Atomization enthalpy at 298.15 K (kcal/mol): -1608.229010902
Atomization free energy at 298.15 K (kcal/mol): -1491.790323389