Molecule SMILES: CC(O)C1(O)CN2CC12
Rotational constants A, B, C (GHz): 2.77128, 1.27986, 1.22653
Dipole moment mu (Debye): 2.0374
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1138.7692
Zero-point vibrational energy (Hartree): 0.169706
Internal energy at 0 K (Hartree): -440.229786
Internal energy at 298.15 K (Hartree): -440.220781
Enthalpy at 298.15 K (Hartree): -440.219837
Free energy at 298.15 K (Hartree): -440.262998
Heat capacity at 298.15 K (cal/mol K): 35.182
Atomization energy at 0 K (kcal/mol): -1840.5667281881
Atomization energy at 298.15 K (kcal/mol): -1852.690829577
Atomization enthalpy at 298.15 K (kcal/mol): -1863.9527336
Atomization free energy at 298.15 K (kcal/mol): -1704.903047442