Molecule SMILES: CC12CC1C(=O)OCC2
Rotational constants A, B, C (GHz): 2.67168, 1.53585, 1.14775
Dipole moment mu (Debye): 4.6744
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1105.8479
Zero-point vibrational energy (Hartree): 0.16031
Internal energy at 0 K (Hartree): -423.062897
Internal energy at 298.15 K (Hartree): -423.054771
Enthalpy at 298.15 K (Hartree): -423.053826
Free energy at 298.15 K (Hartree): -423.095596
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1884.7891699451
Atomization energy at 298.15 K (kcal/mol): -1896.5769265101
Atomization enthalpy at 298.15 K (kcal/mol): -1907.2452070191
Atomization free energy at 298.15 K (kcal/mol): -1755.7971648871