Molecule SMILES: CC1OC2(C)CC12C=O
Rotational constants A, B, C (GHz): 2.2359, 1.57167, 1.11933
Dipole moment mu (Debye): 1.7662
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1150.1704
Zero-point vibrational energy (Hartree): 0.156456
Internal energy at 0 K (Hartree): -423.012584
Internal energy at 298.15 K (Hartree): -423.003387
Enthalpy at 298.15 K (Hartree): -423.002443
Free energy at 298.15 K (Hartree): -423.046259
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -1853.2173096281
Atomization energy at 298.15 K (kcal/mol): -1864.333004054
Atomization enthalpy at 298.15 K (kcal/mol): -1875.001912072
Atomization free energy at 298.15 K (kcal/mol): -1724.8377533541