Molecule SMILES: OC(CC=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.46075, 1.0383, 0.76351
Dipole moment mu (Debye): 2.6882
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1396.7802
Zero-point vibrational energy (Hartree): 0.108006
Internal energy at 0 K (Hartree): -457.742828
Internal energy at 298.15 K (Hartree): -457.73315
Enthalpy at 298.15 K (Hartree): -457.732206
Free energy at 298.15 K (Hartree): -457.778763
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1547.9523788891
Atomization energy at 298.15 K (kcal/mol): -1555.211403001
Atomization enthalpy at 298.15 K (kcal/mol): -1563.508326999
Atomization free energy at 298.15 K (kcal/mol): -1447.4768928271