Molecule SMILES: CCCOCC#CC=O
Rotational constants A, B, C (GHz): 10.32301, 0.40723, 0.39563
Dipole moment mu (Debye): 4.039
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 2674.3436
Zero-point vibrational energy (Hartree): 0.155331
Internal energy at 0 K (Hartree): -422.99364
Internal energy at 298.15 K (Hartree): -422.982684
Enthalpy at 298.15 K (Hartree): -422.98174
Free energy at 298.15 K (Hartree): -423.031931
Heat capacity at 298.15 K (cal/mol K): 35.861
Atomization energy at 0 K (kcal/mol): -1841.3297791321
Atomization energy at 298.15 K (kcal/mol): -1851.341685227
Atomization enthalpy at 298.15 K (kcal/mol): -1862.010593245
Atomization free energy at 298.15 K (kcal/mol): -1715.846804402