Molecule SMILES: CC12CCC(OC1=O)O2
Rotational constants A, B, C (GHz): 2.39368, 2.00704, 1.52632
Dipole moment mu (Debye): 3.5763
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 926.0669
Zero-point vibrational energy (Hartree): 0.137316
Internal energy at 0 K (Hartree): -459.021124
Internal energy at 298.15 K (Hartree): -459.01381
Enthalpy at 298.15 K (Hartree): -459.012866
Free energy at 298.15 K (Hartree): -459.052655
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1722.2430036391
Atomization energy at 298.15 K (kcal/mol): -1732.762564515
Atomization enthalpy at 298.15 K (kcal/mol): -1742.2454805231
Atomization free energy at 298.15 K (kcal/mol): -1605.6330061691