Molecule SMILES: CC1CCC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.16681, 1.95113, 1.23402
Dipole moment mu (Debye): 4.1371
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1050.1232
Zero-point vibrational energy (Hartree): 0.161114
Internal energy at 0 K (Hartree): -423.080832
Internal energy at 298.15 K (Hartree): -423.073063
Enthalpy at 298.15 K (Hartree): -423.072119
Free energy at 298.15 K (Hartree): -423.113056
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1896.0435438601
Atomization energy at 298.15 K (kcal/mol): -1908.0553211381
Atomization enthalpy at 298.15 K (kcal/mol): -1918.724229156
Atomization free energy at 298.15 K (kcal/mol): -1766.753472027