Molecule SMILES: CC1CC2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.32732, 1.54929, 1.31868
Dipole moment mu (Debye): 4.295
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1081.6439
Zero-point vibrational energy (Hartree): 0.158475
Internal energy at 0 K (Hartree): -423.055031
Internal energy at 298.15 K (Hartree): -423.046448
Enthalpy at 298.15 K (Hartree): -423.045504
Free energy at 298.15 K (Hartree): -423.088049
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1879.8531841511
Atomization energy at 298.15 K (kcal/mol): -1891.3541691031
Atomization enthalpy at 298.15 K (kcal/mol): -1902.0230771211
Atomization free energy at 298.15 K (kcal/mol): -1751.0613544641