Molecule SMILES: OCC1CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.49974, 1.0062, 0.97017
Dipole moment mu (Debye): 2.9782
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1279.217
Zero-point vibrational energy (Hartree): 0.158693
Internal energy at 0 K (Hartree): -423.009473
Internal energy at 298.15 K (Hartree): -423.000853
Enthalpy at 298.15 K (Hartree): -422.999909
Free energy at 298.15 K (Hartree): -423.043593
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1851.2651291291
Atomization energy at 298.15 K (kcal/mol): -1862.742896248
Atomization enthalpy at 298.15 K (kcal/mol): -1873.411804266
Atomization free energy at 298.15 K (kcal/mol): -1723.1648143601