Molecule SMILES: CC1CC2OC12C=O
Rotational constants A, B, C (GHz): 3.63025, 1.6998, 1.41486
Dipole moment mu (Debye): 3.8559
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 914.8716
Zero-point vibrational energy (Hartree): 0.128582
Internal energy at 0 K (Hartree): -383.711134
Internal energy at 298.15 K (Hartree): -383.703447
Enthalpy at 298.15 K (Hartree): -383.702503
Free energy at 298.15 K (Hartree): -383.743204
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1568.2453924401
Atomization energy at 298.15 K (kcal/mol): -1577.642339715
Atomization enthalpy at 298.15 K (kcal/mol): -1586.532887227
Atomization free energy at 298.15 K (kcal/mol): -1461.356764398