Molecule SMILES: O=CC1=C2NCC2OC1
Rotational constants A, B, C (GHz): 3.30979, 1.31371, 0.99459
Dipole moment mu (Debye): 4.4297
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1142.4781
Zero-point vibrational energy (Hartree): 0.125388
Internal energy at 0 K (Hartree): -437.853447
Internal energy at 298.15 K (Hartree): -437.845914
Enthalpy at 298.15 K (Hartree): -437.84497
Free energy at 298.15 K (Hartree): -437.885792
Heat capacity at 298.15 K (cal/mol K): 28.074
Atomization energy at 0 K (kcal/mol): -1605.0958584651
Atomization energy at 298.15 K (kcal/mol): -1614.589442126
Atomization enthalpy at 298.15 K (kcal/mol): -1623.479362129
Atomization free energy at 298.15 K (kcal/mol): -1495.63005096