Molecule SMILES: CC12CC1OCC(=O)C2
Rotational constants A, B, C (GHz): 2.56775, 1.57475, 1.16861
Dipole moment mu (Debye): 2.3236
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1092.7486
Zero-point vibrational energy (Hartree): 0.159015
Internal energy at 0 K (Hartree): -423.035732
Internal energy at 298.15 K (Hartree): -423.027546
Enthalpy at 298.15 K (Hartree): -423.026602
Free energy at 298.15 K (Hartree): -423.068373
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1867.7428879601
Atomization energy at 298.15 K (kcal/mol): -1879.492993985
Atomization enthalpy at 298.15 K (kcal/mol): -1890.1619020031
Atomization free energy at 298.15 K (kcal/mol): -1738.71448738