Molecule SMILES: NC1COC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.09416, 1.65948, 1.17517
Dipole moment mu (Debye): 2.5914
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 998.7341
Zero-point vibrational energy (Hartree): 0.115734
Internal energy at 0 K (Hartree): -453.944075
Internal energy at 298.15 K (Hartree): -453.93694
Enthalpy at 298.15 K (Hartree): -453.935996
Free energy at 298.15 K (Hartree): -453.976078
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1513.361572773
Atomization energy at 298.15 K (kcal/mol): -1522.215724763
Atomization enthalpy at 298.15 K (kcal/mol): -1530.512648761
Atomization free energy at 298.15 K (kcal/mol): -1410.058531157