Molecule SMILES: O=CC1CC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.94758, 0.94911, 0.87603
Dipole moment mu (Debye): 3.4513
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1289.497
Zero-point vibrational energy (Hartree): 0.110687
Internal energy at 0 K (Hartree): -457.779321
Internal energy at 298.15 K (Hartree): -457.771364
Enthalpy at 298.15 K (Hartree): -457.77042
Free energy at 298.15 K (Hartree): -457.812466
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1570.8520648261
Atomization energy at 298.15 K (kcal/mol): -1579.1910319271
Atomization enthalpy at 298.15 K (kcal/mol): -1587.4879559251
Atomization free energy at 298.15 K (kcal/mol): -1468.6258286541