Molecule SMILES: C#CCC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.37465, 1.31019, 1.05698
Dipole moment mu (Debye): 2.8422
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1176.9929
Zero-point vibrational energy (Hartree): 0.132928
Internal energy at 0 K (Hartree): -421.771776
Internal energy at 298.15 K (Hartree): -421.762485
Enthalpy at 298.15 K (Hartree): -421.76154
Free energy at 298.15 K (Hartree): -421.807076
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1702.4507422701
Atomization energy at 298.15 K (kcal/mol): -1711.7303453621
Atomization enthalpy at 298.15 K (kcal/mol): -1721.212633861
Atomization free energy at 298.15 K (kcal/mol): -1588.461849893