Molecule SMILES: CC1OC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.75243, 1.59416, 1.16203
Dipole moment mu (Debye): 3.4117
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1061.0601
Zero-point vibrational energy (Hartree): 0.135444
Internal energy at 0 K (Hartree): -458.997126
Internal energy at 298.15 K (Hartree): -458.988938
Enthalpy at 298.15 K (Hartree): -458.987994
Free energy at 298.15 K (Hartree): -459.029572
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1707.1840426571
Atomization energy at 298.15 K (kcal/mol): -1717.1551606671
Atomization enthalpy at 298.15 K (kcal/mol): -1726.6380766751
Atomization free energy at 298.15 K (kcal/mol): -1591.148215922