Molecule SMILES: OC1CCC=C1CC=O
Rotational constants A, B, C (GHz): 2.70634, 1.2988, 1.05043
Dipole moment mu (Debye): 3.0934
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1197.5686
Zero-point vibrational energy (Hartree): 0.158819
Internal energy at 0 K (Hartree): -423.052783
Internal energy at 298.15 K (Hartree): -423.044038
Enthalpy at 298.15 K (Hartree): -423.043094
Free energy at 298.15 K (Hartree): -423.086502
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1878.442543919
Atomization energy at 298.15 K (kcal/mol): -1889.841872413
Atomization enthalpy at 298.15 K (kcal/mol): -1900.510780431
Atomization free energy at 298.15 K (kcal/mol): -1750.0905980411