Molecule SMILES: CC#CC(O)CC1CC1
Rotational constants A, B, C (GHz): 4.32639, 0.65201, 0.5981
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1920.7503
Zero-point vibrational energy (Hartree): 0.17993
Internal energy at 0 K (Hartree): -387.049541
Internal energy at 298.15 K (Hartree): -387.038681
Enthalpy at 298.15 K (Hartree): -387.037737
Free energy at 298.15 K (Hartree): -387.087961
Heat capacity at 298.15 K (cal/mol K): 37.878
Atomization energy at 0 K (kcal/mol): -2012.74139259
Atomization energy at 298.15 K (kcal/mol): -2024.5912725461
Atomization enthalpy at 298.15 K (kcal/mol): -2036.446172574
Atomization free energy at 298.15 K (kcal/mol): -1874.2244284211