Molecule SMILES: O=C1C2OC2CC2CN12
Rotational constants A, B, C (GHz): 2.46993, 2.08003, 1.2929
Dipole moment mu (Debye): 4.4785
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 949.425
Zero-point vibrational energy (Hartree): 0.125831
Internal energy at 0 K (Hartree): -437.862819
Internal energy at 298.15 K (Hartree): -437.855833
Enthalpy at 298.15 K (Hartree): -437.854888
Free energy at 298.15 K (Hartree): -437.894469
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -1610.9768728131
Atomization energy at 298.15 K (kcal/mol): -1620.8137038971
Atomization enthalpy at 298.15 K (kcal/mol): -1629.702996391
Atomization free energy at 298.15 K (kcal/mol): -1501.074946553