Molecule SMILES: CC#Cc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 6.45215, 0.76518, 0.687
Dipole moment mu (Debye): 3.9812
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1564.5423
Zero-point vibrational energy (Hartree): 0.101509
Internal energy at 0 K (Hartree): -432.891628
Internal energy at 298.15 K (Hartree): -432.883018
Enthalpy at 298.15 K (Hartree): -432.882074
Free energy at 298.15 K (Hartree): -432.9271
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1468.5222896691
Atomization energy at 298.15 K (kcal/mol): -1475.56231314
Atomization enthalpy at 298.15 K (kcal/mol): -1483.266241133
Atomization free energy at 298.15 K (kcal/mol): -1374.0294744131