Molecule SMILES: COCC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.44202, 0.82117, 0.69911
Dipole moment mu (Debye): 0.6959
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 1543.57
Zero-point vibrational energy (Hartree): 0.107558
Internal energy at 0 K (Hartree): -457.726035
Internal energy at 298.15 K (Hartree): -457.716063
Enthalpy at 298.15 K (Hartree): -457.715119
Free energy at 298.15 K (Hartree): -457.762222
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1537.4146202521
Atomization energy at 298.15 K (kcal/mol): -1544.489156718
Atomization enthalpy at 298.15 K (kcal/mol): -1552.786080716
Atomization free energy at 298.15 K (kcal/mol): -1437.097266458