Molecule SMILES: CCC#CC(CC)C=O
Rotational constants A, B, C (GHz): 2.94525, 0.6843, 0.57606
Dipole moment mu (Debye): 2.7751
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1988.896
Zero-point vibrational energy (Hartree): 0.17898
Internal energy at 0 K (Hartree): -387.084628
Internal energy at 298.15 K (Hartree): -387.07328
Enthalpy at 298.15 K (Hartree): -387.072336
Free energy at 298.15 K (Hartree): -387.124328
Heat capacity at 298.15 K (cal/mol K): 38.426
Atomization energy at 0 K (kcal/mol): -2034.7588008731
Atomization energy at 298.15 K (kcal/mol): -2046.3024564371
Atomization enthalpy at 298.15 K (kcal/mol): -2058.157356465
Atomization free energy at 298.15 K (kcal/mol): -1897.0450482241