Molecule SMILES: O=COC1CCC1=O
Rotational constants A, B, C (GHz): 4.32268, 1.35971, 1.08831
Dipole moment mu (Debye): 5.0239
Isotropic polarizability alpha (Bohr^3): 60.0
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1030.9402
Zero-point vibrational energy (Hartree): 0.105136
Internal energy at 0 K (Hartree): -419.698226
Internal energy at 298.15 K (Hartree): -419.690437
Enthalpy at 298.15 K (Hartree): -419.689493
Free energy at 298.15 K (Hartree): -419.731674
Heat capacity at 298.15 K (cal/mol K): 26.619
Atomization energy at 0 K (kcal/mol): -1423.812273419
Atomization energy at 298.15 K (kcal/mol): -1431.367481779
Atomization enthalpy at 298.15 K (kcal/mol): -1439.072037281
Atomization free energy at 298.15 K (kcal/mol): -1330.903290879