Molecule SMILES: C#CCC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.41929, 1.01775, 0.93225
Dipole moment mu (Debye): 2.8289
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1272.1735
Zero-point vibrational energy (Hartree): 0.132229
Internal energy at 0 K (Hartree): -421.800088
Internal energy at 298.15 K (Hartree): -421.791031
Enthalpy at 298.15 K (Hartree): -421.790087
Free energy at 298.15 K (Hartree): -421.834189
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1720.2167770781
Atomization energy at 298.15 K (kcal/mol): -1729.643217276
Atomization enthalpy at 298.15 K (kcal/mol): -1739.126133284
Atomization free energy at 298.15 K (kcal/mol): -1605.47550141