Molecule SMILES: CCC1C(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.41935, 1.16859, 0.85006
Dipole moment mu (Debye): 2.1948
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1337.6303
Zero-point vibrational energy (Hartree): 0.133717
Internal energy at 0 K (Hartree): -458.999663
Internal energy at 298.15 K (Hartree): -458.990511
Enthalpy at 298.15 K (Hartree): -458.989567
Free energy at 298.15 K (Hartree): -459.034572
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1708.7760329901
Atomization energy at 298.15 K (kcal/mol): -1718.1422323241
Atomization enthalpy at 298.15 K (kcal/mol): -1727.6251483321
Atomization free energy at 298.15 K (kcal/mol): -1594.2857609221