Molecule SMILES: CC(=O)OCC#CC=O
Rotational constants A, B, C (GHz): 7.13353, 0.51251, 0.481
Dipole moment mu (Debye): 3.3459
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 2130.2833
Zero-point vibrational energy (Hartree): 0.108457
Internal energy at 0 K (Hartree): -457.771013
Internal energy at 298.15 K (Hartree): -457.760831
Enthalpy at 298.15 K (Hartree): -457.759887
Free energy at 298.15 K (Hartree): -457.809205
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1565.6387200541
Atomization energy at 298.15 K (kcal/mol): -1572.58147963
Atomization enthalpy at 298.15 K (kcal/mol): -1580.878403628
Atomization free energy at 298.15 K (kcal/mol): -1466.5795218051