Molecule SMILES: OC1CC1C(=O)CC=O
Rotational constants A, B, C (GHz): 4.26413, 0.81649, 0.76337
Dipole moment mu (Debye): 2.1298
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1472.8324
Zero-point vibrational energy (Hartree): 0.133181
Internal energy at 0 K (Hartree): -458.972453
Internal energy at 298.15 K (Hartree): -458.963374
Enthalpy at 298.15 K (Hartree): -458.96243
Free energy at 298.15 K (Hartree): -459.00782
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1691.7015131001
Atomization energy at 298.15 K (kcal/mol): -1701.1135205911
Atomization enthalpy at 298.15 K (kcal/mol): -1710.596436599
Atomization free energy at 298.15 K (kcal/mol): -1577.498640154