Molecule SMILES: CC1OC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.56018, 2.36791, 1.45452
Dipole moment mu (Debye): 4.3697
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 884.2974
Zero-point vibrational energy (Hartree): 0.130095
Internal energy at 0 K (Hartree): -383.761316
Internal energy at 298.15 K (Hartree): -383.753801
Enthalpy at 298.15 K (Hartree): -383.752857
Free energy at 298.15 K (Hartree): -383.793064
Heat capacity at 298.15 K (cal/mol K): 27.881
Atomization energy at 0 K (kcal/mol): -1599.7350490781
Atomization energy at 298.15 K (kcal/mol): -1609.239927901
Atomization enthalpy at 298.15 K (kcal/mol): -1618.130475413
Atomization free energy at 298.15 K (kcal/mol): -1492.644363138