Molecule SMILES: C1OC1C12CC1OC=N2
Rotational constants A, B, C (GHz): 4.29829, 1.2654, 1.13247
Dipole moment mu (Debye): 0.4736
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1063.4514
Zero-point vibrational energy (Hartree): 0.125125
Internal energy at 0 K (Hartree): -437.851279
Internal energy at 298.15 K (Hartree): -437.844145
Enthalpy at 298.15 K (Hartree): -437.843201
Free energy at 298.15 K (Hartree): -437.883225
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1603.7354189531
Atomization energy at 298.15 K (kcal/mol): -1613.4793787051
Atomization enthalpy at 298.15 K (kcal/mol): -1622.369298708
Atomization free energy at 298.15 K (kcal/mol): -1494.019235357