Molecule SMILES: CC1OC(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.58889, 1.46371, 1.11313
Dipole moment mu (Debye): 4.4206
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1138.189
Zero-point vibrational energy (Hartree): 0.159367
Internal energy at 0 K (Hartree): -423.068628
Internal energy at 298.15 K (Hartree): -423.060332
Enthalpy at 298.15 K (Hartree): -423.059388
Free energy at 298.15 K (Hartree): -423.101562
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1888.385424024
Atomization energy at 298.15 K (kcal/mol): -1900.066504059
Atomization enthalpy at 298.15 K (kcal/mol): -1910.735412077
Atomization free energy at 298.15 K (kcal/mol): -1759.540883581