Molecule SMILES: CC1(CO)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.04987, 1.03607, 1.00654
Dipole moment mu (Debye): 2.0904
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1228.972
Zero-point vibrational energy (Hartree): 0.146253
Internal energy at 0 K (Hartree): -439.048391
Internal energy at 298.15 K (Hartree): -439.039499
Enthalpy at 298.15 K (Hartree): -439.038554
Free energy at 298.15 K (Hartree): -439.081976
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1727.0823530471
Atomization energy at 298.15 K (kcal/mol): -1737.500257465
Atomization enthalpy at 298.15 K (kcal/mol): -1747.575541969
Atomization free energy at 298.15 K (kcal/mol): -1605.02369493