Molecule SMILES: OCCC(O)CC=O
Rotational constants A, B, C (GHz): 5.88576, 0.75833, 0.70459
Dipole moment mu (Debye): 3.1943
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1540.2312
Zero-point vibrational energy (Hartree): 0.150495
Internal energy at 0 K (Hartree): -422.07473
Internal energy at 298.15 K (Hartree): -422.064899
Enthalpy at 298.15 K (Hartree): -422.063955
Free energy at 298.15 K (Hartree): -422.110402
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1659.3866821271
Atomization energy at 298.15 K (kcal/mol): -1669.2147280851
Atomization enthalpy at 298.15 K (kcal/mol): -1679.2912676071
Atomization free energy at 298.15 K (kcal/mol): -1541.1313560591