Molecule SMILES: N=COC1COC1=N
Rotational constants A, B, C (GHz): 4.27446, 1.41347, 1.12103
Dipole moment mu (Debye): 2.6113
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1008.973
Zero-point vibrational energy (Hartree): 0.107062
Internal energy at 0 K (Hartree): -415.839949
Internal energy at 298.15 K (Hartree): -415.832363
Enthalpy at 298.15 K (Hartree): -415.831419
Free energy at 298.15 K (Hartree): -415.872874
Heat capacity at 298.15 K (cal/mol K): 26.192
Atomization energy at 0 K (kcal/mol): -1351.869621587
Atomization energy at 298.15 K (kcal/mol): -1359.551586765
Atomization enthalpy at 298.15 K (kcal/mol): -1367.256142267
Atomization free energy at 298.15 K (kcal/mol): -1258.272261674