Molecule SMILES: OC1C(C#C)C(O)C1=O
Rotational constants A, B, C (GHz): 1.88608, 1.81803, 1.22712
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1039.2858
Zero-point vibrational energy (Hartree): 0.109279
Internal energy at 0 K (Hartree): -457.717987
Internal energy at 298.15 K (Hartree): -457.708753
Enthalpy at 298.15 K (Hartree): -457.707809
Free energy at 298.15 K (Hartree): -457.752164
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1532.3644278201
Atomization energy at 298.15 K (kcal/mol): -1539.902065928
Atomization enthalpy at 298.15 K (kcal/mol): -1548.198989926
Atomization free energy at 298.15 K (kcal/mol): -1430.7857809361