Molecule SMILES: CC(=O)C(O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.9801, 1.49959, 1.29167
Dipole moment mu (Debye): 3.2288
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1079.0033
Zero-point vibrational energy (Hartree): 0.105863
Internal energy at 0 K (Hartree): -457.73774
Internal energy at 298.15 K (Hartree): -457.727322
Enthalpy at 298.15 K (Hartree): -457.726378
Free energy at 298.15 K (Hartree): -457.774079
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -1544.7596130971
Atomization energy at 298.15 K (kcal/mol): -1551.5542805491
Atomization enthalpy at 298.15 K (kcal/mol): -1559.8512045471
Atomization free energy at 298.15 K (kcal/mol): -1444.537640671