Molecule SMILES: CCC(=O)C(O)CC=O
Rotational constants A, B, C (GHz): 3.03116, 0.82176, 0.67506
Dipole moment mu (Debye): 2.8404
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1641.5424
Zero-point vibrational energy (Hartree): 0.155122
Internal energy at 0 K (Hartree): -460.193218
Internal energy at 298.15 K (Hartree): -460.182673
Enthalpy at 298.15 K (Hartree): -460.181728
Free energy at 298.15 K (Hartree): -460.230668
Heat capacity at 298.15 K (cal/mol K): 36.102
Atomization energy at 0 K (kcal/mol): -1829.8909175711
Atomization energy at 298.15 K (kcal/mol): -1840.1601023561
Atomization enthalpy at 298.15 K (kcal/mol): -1850.8283828651
Atomization free energy at 298.15 K (kcal/mol): -1703.6241841