Molecule SMILES: OC(CC=O)C1CC1
Rotational constants A, B, C (GHz): 5.41469, 1.01414, 0.97337
Dipole moment mu (Debye): 2.8298
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1223.0009
Zero-point vibrational energy (Hartree): 0.151691
Internal energy at 0 K (Hartree): -384.931493
Internal energy at 298.15 K (Hartree): -384.922663
Enthalpy at 298.15 K (Hartree): -384.921719
Free energy at 298.15 K (Hartree): -384.965662
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1706.180028257
Atomization energy at 298.15 K (kcal/mol): -1716.6368382331
Atomization enthalpy at 298.15 K (kcal/mol): -1726.713377755
Atomization free energy at 298.15 K (kcal/mol): -1587.237579834