Molecule SMILES: CC1C2COC12CC=O
Rotational constants A, B, C (GHz): 2.88037, 1.11978, 0.97489
Dipole moment mu (Debye): 3.1424
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1274.9972
Zero-point vibrational energy (Hartree): 0.157122
Internal energy at 0 K (Hartree): -422.993539
Internal energy at 298.15 K (Hartree): -422.984424
Enthalpy at 298.15 K (Hartree): -422.98348
Free energy at 298.15 K (Hartree): -423.028426
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1841.2664007231
Atomization energy at 298.15 K (kcal/mol): -1852.433550887
Atomization enthalpy at 298.15 K (kcal/mol): -1863.102458905
Atomization free energy at 298.15 K (kcal/mol): -1713.6473853571