Molecule SMILES: CC1(CO)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.43256, 1.41622, 1.26621
Dipole moment mu (Debye): 1.4354
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1108.8887
Zero-point vibrational energy (Hartree): 0.169304
Internal energy at 0 K (Hartree): -440.228498
Internal energy at 298.15 K (Hartree): -440.218995
Enthalpy at 298.15 K (Hartree): -440.218051
Free energy at 298.15 K (Hartree): -440.262325
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -1839.7584965961
Atomization energy at 298.15 K (kcal/mol): -1851.570098503
Atomization enthalpy at 298.15 K (kcal/mol): -1862.832002526
Atomization free energy at 298.15 K (kcal/mol): -1704.480733885