Molecule SMILES: COCCCC(O)C=O
Rotational constants A, B, C (GHz): 6.11223, 0.49934, 0.47954
Dipole moment mu (Debye): 2.7001
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 2257.9415
Zero-point vibrational energy (Hartree): 0.179091
Internal energy at 0 K (Hartree): -461.359926
Internal energy at 298.15 K (Hartree): -461.349057
Enthalpy at 298.15 K (Hartree): -461.348113
Free energy at 298.15 K (Hartree): -461.397315
Heat capacity at 298.15 K (cal/mol K): 37.25
Atomization energy at 0 K (kcal/mol): -1934.1590680291
Atomization energy at 298.15 K (kcal/mol): -1946.0020453861
Atomization enthalpy at 298.15 K (kcal/mol): -1957.8569454141
Atomization free energy at 298.15 K (kcal/mol): -1794.483094737