Molecule SMILES: CC12CC1CCOC2=O
Rotational constants A, B, C (GHz): 2.21475, 1.89532, 1.25477
Dipole moment mu (Debye): 4.332
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1051.672
Zero-point vibrational energy (Hartree): 0.160453
Internal energy at 0 K (Hartree): -423.062891
Internal energy at 298.15 K (Hartree): -423.054721
Enthalpy at 298.15 K (Hartree): -423.053777
Free energy at 298.15 K (Hartree): -423.095591
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1884.7854048911
Atomization energy at 298.15 K (kcal/mol): -1896.5455510601
Atomization enthalpy at 298.15 K (kcal/mol): -1907.2144590781
Atomization free energy at 298.15 K (kcal/mol): -1755.7940273421