Molecule SMILES: CC(O)(CC1CC1)C#C
Rotational constants A, B, C (GHz): 3.13813, 0.9249, 0.88089
Dipole moment mu (Debye): 1.0923
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1438.1254
Zero-point vibrational energy (Hartree): 0.179145
Internal energy at 0 K (Hartree): -387.042538
Internal energy at 298.15 K (Hartree): -387.032222
Enthalpy at 298.15 K (Hartree): -387.031278
Free energy at 298.15 K (Hartree): -387.077651
Heat capacity at 298.15 K (cal/mol K): 38.852
Atomization energy at 0 K (kcal/mol): -2008.346947063
Atomization energy at 298.15 K (kcal/mol): -2020.538191915
Atomization enthalpy at 298.15 K (kcal/mol): -2032.393091943
Atomization free energy at 298.15 K (kcal/mol): -1867.754810631