Molecule SMILES: OC1CC(=O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.06338, 1.56052, 1.31644
Dipole moment mu (Debye): 3.6022
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1040.4611
Zero-point vibrational energy (Hartree): 0.10856
Internal energy at 0 K (Hartree): -457.719051
Internal energy at 298.15 K (Hartree): -457.7099
Enthalpy at 298.15 K (Hartree): -457.708956
Free energy at 298.15 K (Hartree): -457.752878
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1533.0320973961
Atomization energy at 298.15 K (kcal/mol): -1540.621818751
Atomization enthalpy at 298.15 K (kcal/mol): -1548.9187427491
Atomization free energy at 298.15 K (kcal/mol): -1431.2338223621