Molecule SMILES: CCCC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.05283, 0.78566, 0.76162
Dipole moment mu (Debye): 3.0665
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1547.1531
Zero-point vibrational energy (Hartree): 0.157578
Internal energy at 0 K (Hartree): -422.969454
Internal energy at 298.15 K (Hartree): -422.960636
Enthalpy at 298.15 K (Hartree): -422.959691
Free energy at 298.15 K (Hartree): -423.003621
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1826.1528464581
Atomization energy at 298.15 K (kcal/mol): -1837.5063667951
Atomization enthalpy at 298.15 K (kcal/mol): -1848.1746473041
Atomization free energy at 298.15 K (kcal/mol): -1698.0820246121