Molecule SMILES: CC1(CO)CC(O1)C#C
Rotational constants A, B, C (GHz): 2.69679, 1.21768, 0.99659
Dipole moment mu (Debye): 2.3115
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1244.2981
Zero-point vibrational energy (Hartree): 0.156786
Internal energy at 0 K (Hartree): -422.975232
Internal energy at 298.15 K (Hartree): -422.965749
Enthalpy at 298.15 K (Hartree): -422.964805
Free energy at 298.15 K (Hartree): -423.009642
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1829.7785934601
Atomization energy at 298.15 K (kcal/mol): -1840.7148203121
Atomization enthalpy at 298.15 K (kcal/mol): -1851.38372833
Atomization free energy at 298.15 K (kcal/mol): -1701.860256301