Molecule SMILES: OC(C=O)C1CCC1=O
Rotational constants A, B, C (GHz): 2.87936, 1.16822, 0.8732
Dipole moment mu (Debye): 2.5056
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1278.3917
Zero-point vibrational energy (Hartree): 0.133457
Internal energy at 0 K (Hartree): -458.975836
Internal energy at 298.15 K (Hartree): -458.966912
Enthalpy at 298.15 K (Hartree): -458.965967
Free energy at 298.15 K (Hartree): -459.010332
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1693.8243760471
Atomization energy at 298.15 K (kcal/mol): -1703.333647433
Atomization enthalpy at 298.15 K (kcal/mol): -1712.815935932
Atomization free energy at 298.15 K (kcal/mol): -1579.074942762