Molecule SMILES: OCC12CC(C1)C(=N)O2
Rotational constants A, B, C (GHz): 3.10901, 1.36953, 1.16021
Dipole moment mu (Debye): 2.0723
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1093.4586
Zero-point vibrational energy (Hartree): 0.149067
Internal energy at 0 K (Hartree): -439.075976
Internal energy at 298.15 K (Hartree): -439.068273
Enthalpy at 298.15 K (Hartree): -439.067329
Free energy at 298.15 K (Hartree): -439.108185
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1744.3921888121
Atomization energy at 298.15 K (kcal/mol): -1755.556201431
Atomization enthalpy at 298.15 K (kcal/mol): -1765.632113444
Atomization free energy at 298.15 K (kcal/mol): -1621.470078311