Molecule SMILES: OCC1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.83907, 1.34633, 1.26292
Dipole moment mu (Debye): 4.1298
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 978.2746
Zero-point vibrational energy (Hartree): 0.130645
Internal energy at 0 K (Hartree): -383.691388
Internal energy at 298.15 K (Hartree): -383.684061
Enthalpy at 298.15 K (Hartree): -383.683117
Free energy at 298.15 K (Hartree): -383.723312
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1555.8545997261
Atomization energy at 298.15 K (kcal/mol): -1565.4774502411
Atomization enthalpy at 298.15 K (kcal/mol): -1574.367997753
Atomization free energy at 298.15 K (kcal/mol): -1448.87435537