Molecule SMILES: CC(O)C#CC1CCO1
Rotational constants A, B, C (GHz): 4.06908, 0.65793, 0.6247
Dipole moment mu (Debye): 1.1136
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1845.2286
Zero-point vibrational energy (Hartree): 0.157368
Internal energy at 0 K (Hartree): -422.970915
Internal energy at 298.15 K (Hartree): -422.960894
Enthalpy at 298.15 K (Hartree): -422.95995
Free energy at 298.15 K (Hartree): -423.008538
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1827.0696371071
Atomization energy at 298.15 K (kcal/mol): -1837.6682641171
Atomization enthalpy at 298.15 K (kcal/mol): -1848.337172135
Atomization free energy at 298.15 K (kcal/mol): -1701.167486365