Molecule SMILES: CC1OC(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.6362, 1.48238, 1.10917
Dipole moment mu (Debye): 4.6311
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1101.561
Zero-point vibrational energy (Hartree): 0.135122
Internal energy at 0 K (Hartree): -458.992206
Internal energy at 298.15 K (Hartree): -458.984103
Enthalpy at 298.15 K (Hartree): -458.983159
Free energy at 298.15 K (Hartree): -459.025162
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1704.0966983771
Atomization energy at 298.15 K (kcal/mol): -1714.121154652
Atomization enthalpy at 298.15 K (kcal/mol): -1723.60407066
Atomization free energy at 298.15 K (kcal/mol): -1588.3809012321