Molecule SMILES: CC(OCC=O)C1CC1
Rotational constants A, B, C (GHz): 3.48179, 0.73409, 0.63596
Dipole moment mu (Debye): 3.0673
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1759.3852
Zero-point vibrational energy (Hartree): 0.178865
Internal energy at 0 K (Hartree): -424.211688
Internal energy at 298.15 K (Hartree): -424.201265
Enthalpy at 298.15 K (Hartree): -424.20032
Free energy at 298.15 K (Hartree): -424.24878
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -1977.81424165
Atomization energy at 298.15 K (kcal/mol): -1989.9377155301
Atomization enthalpy at 298.15 K (kcal/mol): -2001.791988049
Atomization free energy at 298.15 K (kcal/mol): -1838.2079218571