Molecule SMILES: CC1(CCC1=O)OC=O
Rotational constants A, B, C (GHz): 2.65606, 1.2289, 1.07334
Dipole moment mu (Debye): 5.0323
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1179.6636
Zero-point vibrational energy (Hartree): 0.132843
Internal energy at 0 K (Hartree): -458.992722
Internal energy at 298.15 K (Hartree): -458.983581
Enthalpy at 298.15 K (Hartree): -458.982637
Free energy at 298.15 K (Hartree): -459.027001
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1704.4204930211
Atomization energy at 298.15 K (kcal/mol): -1713.7935949541
Atomization enthalpy at 298.15 K (kcal/mol): -1723.2765109621
Atomization free energy at 298.15 K (kcal/mol): -1589.534890283