Molecule SMILES: CC(CO)C#CC1CO1
Rotational constants A, B, C (GHz): 4.27816, 0.59702, 0.54962
Dipole moment mu (Debye): 0.6733
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1994.4789
Zero-point vibrational energy (Hartree): 0.156642
Internal energy at 0 K (Hartree): -422.967393
Internal energy at 298.15 K (Hartree): -422.957009
Enthalpy at 298.15 K (Hartree): -422.956065
Free energy at 298.15 K (Hartree): -423.004994
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -1824.8595504091
Atomization energy at 298.15 K (kcal/mol): -1835.2303916521
Atomization enthalpy at 298.15 K (kcal/mol): -1845.89929967
Atomization free energy at 298.15 K (kcal/mol): -1698.943594469