Molecule SMILES: C1CC1C#CC(=O)CO
Rotational constants A, B, C (GHz): 5.89942, 0.58165, 0.55428
Dipole moment mu (Debye): 4.9718
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1967.8469
Zero-point vibrational energy (Hartree): 0.133938
Internal energy at 0 K (Hartree): -421.799043
Internal energy at 298.15 K (Hartree): -421.789549
Enthalpy at 298.15 K (Hartree): -421.788605
Free energy at 298.15 K (Hartree): -421.835163
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1719.561030173
Atomization energy at 298.15 K (kcal/mol): -1728.7132489381
Atomization enthalpy at 298.15 K (kcal/mol): -1738.196164946
Atomization free energy at 298.15 K (kcal/mol): -1606.086695176