Molecule SMILES: CN1C2C3OC(=O)C1C23
Rotational constants A, B, C (GHz): 2.61177, 2.06779, 1.57954
Dipole moment mu (Debye): 3.7216
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 876.2973
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -437.865501
Internal energy at 298.15 K (Hartree): -437.858621
Enthalpy at 298.15 K (Hartree): -437.857677
Free energy at 298.15 K (Hartree): -437.896682
Heat capacity at 298.15 K (cal/mol K): 27.104
Atomization energy at 0 K (kcal/mol): -1612.659851951
Atomization energy at 298.15 K (kcal/mol): -1622.563198989
Atomization enthalpy at 298.15 K (kcal/mol): -1631.4531189921
Atomization free energy at 298.15 K (kcal/mol): -1502.46362397