Molecule SMILES: C#CC1CO1
Rotational constants A, B, C (GHz): 18.6968, 3.40509, 3.26056
Dipole moment mu (Debye): 1.7013
Isotropic polarizability alpha (Bohr^3): 41.39
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 397.8388
Zero-point vibrational energy (Hartree): 0.066467
Internal energy at 0 K (Hartree): -229.879598
Internal energy at 298.15 K (Hartree): -229.87469
Enthalpy at 298.15 K (Hartree): -229.873746
Free energy at 298.15 K (Hartree): -229.907107
Heat capacity at 298.15 K (cal/mol K): 16.924
Atomization energy at 0 K (kcal/mol): -895.354314051
Atomization energy at 298.15 K (kcal/mol): -900.273984611
Atomization enthalpy at 298.15 K (kcal/mol): -905.015442615
Atomization free energy at 298.15 K (kcal/mol): -839.982919891