Molecule SMILES: C1CC12C(=O)COC=N2
Rotational constants A, B, C (GHz): 2.68847, 1.76086, 1.17058
Dipole moment mu (Debye): 0.9921
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1018.9776
Zero-point vibrational energy (Hartree): 0.124882
Internal energy at 0 K (Hartree): -437.901323
Internal energy at 298.15 K (Hartree): -437.893644
Enthalpy at 298.15 K (Hartree): -437.8927
Free energy at 298.15 K (Hartree): -437.934346
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1635.138479349
Atomization energy at 298.15 K (kcal/mol): -1644.540446696
Atomization enthalpy at 298.15 K (kcal/mol): -1653.430366699
Atomization free energy at 298.15 K (kcal/mol): -1526.098122946