Molecule SMILES: OCCC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.50294, 0.80313, 0.75385
Dipole moment mu (Debye): 3.8142
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1508.1285
Zero-point vibrational energy (Hartree): 0.158096
Internal energy at 0 K (Hartree): -423.013451
Internal energy at 298.15 K (Hartree): -423.004422
Enthalpy at 298.15 K (Hartree): -423.003478
Free energy at 298.15 K (Hartree): -423.047883
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1853.761359931
Atomization energy at 298.15 K (kcal/mol): -1864.982475869
Atomization enthalpy at 298.15 K (kcal/mol): -1875.651383887
Atomization free energy at 298.15 K (kcal/mol): -1725.85682797