Molecule SMILES: C1C(=O)CC12COC=N2
Rotational constants A, B, C (GHz): 4.8062, 1.06124, 1.02024
Dipole moment mu (Debye): 2.5567
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1154.3466
Zero-point vibrational energy (Hartree): 0.12426
Internal energy at 0 K (Hartree): -437.905079
Internal energy at 298.15 K (Hartree): -437.897511
Enthalpy at 298.15 K (Hartree): -437.896567
Free energy at 298.15 K (Hartree): -437.938247
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1637.4954031531
Atomization energy at 298.15 K (kcal/mol): -1646.967023999
Atomization enthalpy at 298.15 K (kcal/mol): -1655.856944002
Atomization free energy at 298.15 K (kcal/mol): -1528.546035555