Molecule SMILES: CN1C2C3OC(=O)C2C13
Rotational constants A, B, C (GHz): 4.47025, 1.32766, 1.16495
Dipole moment mu (Debye): 3.6074
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1039.8528
Zero-point vibrational energy (Hartree): 0.125187
Internal energy at 0 K (Hartree): -437.842677
Internal energy at 298.15 K (Hartree): -437.835863
Enthalpy at 298.15 K (Hartree): -437.834919
Free energy at 298.15 K (Hartree): -437.87378
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1598.337586535
Atomization energy at 298.15 K (kcal/mol): -1608.282349167
Atomization enthalpy at 298.15 K (kcal/mol): -1617.17226917
Atomization free energy at 298.15 K (kcal/mol): -1488.092412852