Molecule SMILES: CC1=CCCOCC1=O
Rotational constants A, B, C (GHz): 2.42692, 1.55089, 1.00297
Dipole moment mu (Debye): 3.04
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1192.0938
Zero-point vibrational energy (Hartree): 0.159531
Internal energy at 0 K (Hartree): -423.050098
Internal energy at 298.15 K (Hartree): -423.041484
Enthalpy at 298.15 K (Hartree): -423.04054
Free energy at 298.15 K (Hartree): -423.083742
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1876.7576822541
Atomization energy at 298.15 K (kcal/mol): -1888.2392144271
Atomization enthalpy at 298.15 K (kcal/mol): -1898.9081224451
Atomization free energy at 298.15 K (kcal/mol): -1748.358673201