Molecule SMILES: C#Cc1c(=O)cnon1
Rotational constants A, B, C (GHz): 3.17301, 1.52743, 1.03108
Dipole moment mu (Debye): 0.9106
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.1018
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1028.963
Zero-point vibrational energy (Hartree): 0.063796
Internal energy at 0 K (Hartree): -451.444182
Internal energy at 298.15 K (Hartree): -451.436924
Enthalpy at 298.15 K (Hartree): -451.43598
Free energy at 298.15 K (Hartree): -451.476237
Heat capacity at 298.15 K (cal/mol K): 26.563
Atomization energy at 0 K (kcal/mol): -1200.359456064
Atomization energy at 298.15 K (kcal/mol): -1205.582213471
Atomization enthalpy at 298.15 K (kcal/mol): -1211.507153449
Atomization free energy at 298.15 K (kcal/mol): -1123.83096846