Molecule SMILES: O=CCC1CCOC1=O
Rotational constants A, B, C (GHz): 3.41655, 1.03117, 0.83127
Dipole moment mu (Debye): 4.7801
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1330.0308
Zero-point vibrational energy (Hartree): 0.135721
Internal energy at 0 K (Hartree): -459.018934
Internal energy at 298.15 K (Hartree): -459.010406
Enthalpy at 298.15 K (Hartree): -459.009462
Free energy at 298.15 K (Hartree): -459.053389
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1720.8687589291
Atomization energy at 298.15 K (kcal/mol): -1730.626523879
Atomization enthalpy at 298.15 K (kcal/mol): -1740.109439887
Atomization free energy at 298.15 K (kcal/mol): -1606.093597775