Molecule SMILES: OC1C2CCC1(O)C2=O
Rotational constants A, B, C (GHz): 2.26424, 1.74102, 1.46991
Dipole moment mu (Debye): 1.5579
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 968.0558
Zero-point vibrational energy (Hartree): 0.135946
Internal energy at 0 K (Hartree): -458.959799
Internal energy at 298.15 K (Hartree): -458.951662
Enthalpy at 298.15 K (Hartree): -458.950718
Free energy at 298.15 K (Hartree): -458.992034
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1683.7610142141
Atomization energy at 298.15 K (kcal/mol): -1693.7641351831
Atomization enthalpy at 298.15 K (kcal/mol): -1703.247051191
Atomization free energy at 298.15 K (kcal/mol): -1567.5927830801