Molecule SMILES: CC#CC1CCC1=O
Rotational constants A, B, C (GHz): 4.26012, 1.11733, 0.94065
Dipole moment mu (Debye): 2.525
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1245.2217
Zero-point vibrational energy (Hartree): 0.128393
Internal energy at 0 K (Hartree): -346.590582
Internal energy at 298.15 K (Hartree): -346.581898
Enthalpy at 298.15 K (Hartree): -346.580953
Free energy at 298.15 K (Hartree): -346.625948
Heat capacity at 298.15 K (cal/mol K): 29.787
Atomization energy at 0 K (kcal/mol): -1629.273780235
Atomization energy at 298.15 K (kcal/mol): -1638.0457285461
Atomization enthalpy at 298.15 K (kcal/mol): -1646.935648549
Atomization free energy at 298.15 K (kcal/mol): -1524.7094455291