Molecule SMILES: C#Cc1c(=O)occn1
Rotational constants A, B, C (GHz): 3.19616, 1.55757, 1.04723
Dipole moment mu (Debye): 2.5501
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.096
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1033.854
Zero-point vibrational energy (Hartree): 0.077038
Internal energy at 0 K (Hartree): -435.490581
Internal energy at 298.15 K (Hartree): -435.483358
Enthalpy at 298.15 K (Hartree): -435.482414
Free energy at 298.15 K (Hartree): -435.522537
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1378.0794174991
Atomization energy at 298.15 K (kcal/mol): -1384.213317974
Atomization enthalpy at 298.15 K (kcal/mol): -1390.731253957
Atomization free energy at 298.15 K (kcal/mol): -1295.111432537