Molecule SMILES: OC12CC3(C=O)C1CC23
Rotational constants A, B, C (GHz): 3.57974, 1.33355, 1.10817
Dipole moment mu (Debye): 2.5448
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1081.6891
Zero-point vibrational energy (Hartree): 0.134914
Internal energy at 0 K (Hartree): -421.75912
Internal energy at 298.15 K (Hartree): -421.751319
Enthalpy at 298.15 K (Hartree): -421.750375
Free energy at 298.15 K (Hartree): -421.791385
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1694.5089883661
Atomization energy at 298.15 K (kcal/mol): -1704.7235798681
Atomization enthalpy at 298.15 K (kcal/mol): -1714.206495876
Atomization free energy at 298.15 K (kcal/mol): -1578.6156061741