Molecule SMILES: CC1(CO)C2C(O)CN12
Rotational constants A, B, C (GHz): 3.40493, 1.12886, 1.04704
Dipole moment mu (Debye): 3.2206
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1217.2685
Zero-point vibrational energy (Hartree): 0.170344
Internal energy at 0 K (Hartree): -440.228149
Internal energy at 298.15 K (Hartree): -440.21898
Enthalpy at 298.15 K (Hartree): -440.218036
Free energy at 298.15 K (Hartree): -440.261736
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -1839.539495955
Atomization energy at 298.15 K (kcal/mol): -1851.560685868
Atomization enthalpy at 298.15 K (kcal/mol): -1862.822589891
Atomization free energy at 298.15 K (kcal/mol): -1704.111131084