Molecule SMILES: C1C2(CO1)COC(=N2)N
Rotational constants A, B, C (GHz): 4.22553, 1.12004, 1.02373
Dipole moment mu (Debye): 3.2715
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1172.3201
Zero-point vibrational energy (Hartree): 0.137421
Internal energy at 0 K (Hartree): -455.144056
Internal energy at 298.15 K (Hartree): -455.136025
Enthalpy at 298.15 K (Hartree): -455.135081
Free energy at 298.15 K (Hartree): -455.177504
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1638.508830188
Atomization energy at 298.15 K (kcal/mol): -1648.577839602
Atomization enthalpy at 298.15 K (kcal/mol): -1658.06075561
Atomization free energy at 298.15 K (kcal/mol): -1522.741577305