Molecule SMILES: CCC#CC(O)C1CC1
Rotational constants A, B, C (GHz): 2.88416, 0.73345, 0.6299
Dipole moment mu (Debye): 1.954
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1859.1854
Zero-point vibrational energy (Hartree): 0.180363
Internal energy at 0 K (Hartree): -387.048915
Internal energy at 298.15 K (Hartree): -387.038205
Enthalpy at 298.15 K (Hartree): -387.037261
Free energy at 298.15 K (Hartree): -387.087395
Heat capacity at 298.15 K (cal/mol K): 37.756
Atomization energy at 0 K (kcal/mol): -2012.3485719561
Atomization energy at 298.15 K (kcal/mol): -2024.2925782621
Atomization enthalpy at 298.15 K (kcal/mol): -2036.14747829
Atomization free energy at 298.15 K (kcal/mol): -1873.8692583271