Molecule SMILES: OC1C(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.87904, 1.26669, 0.93088
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1203.1818
Zero-point vibrational energy (Hartree): 0.134564
Internal energy at 0 K (Hartree): -459.00132
Internal energy at 298.15 K (Hartree): -458.99263
Enthalpy at 298.15 K (Hartree): -458.991685
Free energy at 298.15 K (Hartree): -459.035452
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1709.8158154031
Atomization energy at 298.15 K (kcal/mol): -1719.4719238951
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9542123941
Atomization free energy at 298.15 K (kcal/mol): -1594.837968842