Molecule SMILES: C#CCC(=O)C1COC1
Rotational constants A, B, C (GHz): 2.5442, 1.26976, 0.92325
Dipole moment mu (Debye): 3.0225
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1243.2184
Zero-point vibrational energy (Hartree): 0.133473
Internal energy at 0 K (Hartree): -421.779881
Internal energy at 298.15 K (Hartree): -421.770678
Enthalpy at 298.15 K (Hartree): -421.769734
Free energy at 298.15 K (Hartree): -421.815373
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1707.5367027151
Atomization energy at 298.15 K (kcal/mol): -1716.871526599
Atomization enthalpy at 298.15 K (kcal/mol): -1726.354442607
Atomization free energy at 298.15 K (kcal/mol): -1593.6682920661