Molecule SMILES: CCC1C2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.81001, 1.22968, 1.13015
Dipole moment mu (Debye): 2.288
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1186.1711
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -423.032582
Internal energy at 298.15 K (Hartree): -423.023944
Enthalpy at 298.15 K (Hartree): -423.023
Free energy at 298.15 K (Hartree): -423.0669
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1865.7662346101
Atomization energy at 298.15 K (kcal/mol): -1877.232706567
Atomization enthalpy at 298.15 K (kcal/mol): -1887.9016145851
Atomization free energy at 298.15 K (kcal/mol): -1737.790166623