Molecule SMILES: CCCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.57152, 1.24007, 0.88055
Dipole moment mu (Debye): 2.1288
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1302.6014
Zero-point vibrational energy (Hartree): 0.150183
Internal energy at 0 K (Hartree): -384.963514
Internal energy at 298.15 K (Hartree): -384.954002
Enthalpy at 298.15 K (Hartree): -384.953058
Free energy at 298.15 K (Hartree): -384.998911
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1726.273493946
Atomization energy at 298.15 K (kcal/mol): -1736.3023427841
Atomization enthalpy at 298.15 K (kcal/mol): -1746.378882306
Atomization free energy at 298.15 K (kcal/mol): -1608.1016265751