Molecule SMILES: C(C=O)OCC#CC=O
Rotational constants A, B, C (GHz): 10.40824, 0.42396, 0.40946
Dipole moment mu (Debye): 1.1966
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 2433.2524
Zero-point vibrational energy (Hartree): 0.107492
Internal energy at 0 K (Hartree): -457.722637
Internal energy at 298.15 K (Hartree): -457.712385
Enthalpy at 298.15 K (Hartree): -457.711441
Free energy at 298.15 K (Hartree): -457.760582
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1535.2823446701
Atomization energy at 298.15 K (kcal/mol): -1542.181178616
Atomization enthalpy at 298.15 K (kcal/mol): -1550.478102614
Atomization free energy at 298.15 K (kcal/mol): -1436.068151698