Molecule SMILES: CCC#CC1CCC1O
Rotational constants A, B, C (GHz): 3.27772, 0.77876, 0.69556
Dipole moment mu (Debye): 1.7741
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1724.3917
Zero-point vibrational energy (Hartree): 0.181624
Internal energy at 0 K (Hartree): -387.059998
Internal energy at 298.15 K (Hartree): -387.049967
Enthalpy at 298.15 K (Hartree): -387.049023
Free energy at 298.15 K (Hartree): -387.096707
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -2019.3032542031
Atomization energy at 298.15 K (kcal/mol): -2031.6733391201
Atomization enthalpy at 298.15 K (kcal/mol): -2043.528239148
Atomization free energy at 298.15 K (kcal/mol): -1879.7126221351