Molecule SMILES: CC12CC1OCCC2=O
Rotational constants A, B, C (GHz): 2.25142, 1.86727, 1.22879
Dipole moment mu (Debye): 1.7083
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1054.938
Zero-point vibrational energy (Hartree): 0.159347
Internal energy at 0 K (Hartree): -423.040872
Internal energy at 298.15 K (Hartree): -423.032579
Enthalpy at 298.15 K (Hartree): -423.031635
Free energy at 298.15 K (Hartree): -423.073585
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1870.96828422
Atomization energy at 298.15 K (kcal/mol): -1882.651246782
Atomization enthalpy at 298.15 K (kcal/mol): -1893.3201548
Atomization free energy at 298.15 K (kcal/mol): -1741.985064288