Molecule SMILES: CC1OC(=O)C11CCC1
Rotational constants A, B, C (GHz): 2.25283, 1.64238, 1.17459
Dipole moment mu (Debye): 4.2026
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1115.3717
Zero-point vibrational energy (Hartree): 0.159283
Internal energy at 0 K (Hartree): -423.05216
Internal energy at 298.15 K (Hartree): -423.043648
Enthalpy at 298.15 K (Hartree): -423.042704
Free energy at 298.15 K (Hartree): -423.085458
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1878.0516058121
Atomization energy at 298.15 K (kcal/mol): -1889.5971439031
Atomization enthalpy at 298.15 K (kcal/mol): -1900.266051921
Atomization free energy at 298.15 K (kcal/mol): -1749.4354786451