Molecule SMILES: CC#CC(=O)CC1CO1
Rotational constants A, B, C (GHz): 4.44134, 0.66032, 0.60959
Dipole moment mu (Debye): 4.3536
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1831.4533
Zero-point vibrational energy (Hartree): 0.132413
Internal energy at 0 K (Hartree): -421.792766
Internal energy at 298.15 K (Hartree): -421.782704
Enthalpy at 298.15 K (Hartree): -421.781759
Free energy at 298.15 K (Hartree): -421.830769
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1715.62215618
Atomization energy at 298.15 K (kcal/mol): -1724.4179498331
Atomization enthalpy at 298.15 K (kcal/mol): -1733.9002383321
Atomization free energy at 298.15 K (kcal/mol): -1603.32942063