Molecule SMILES: NC1=NC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.90808, 1.69983, 1.16037
Dipole moment mu (Debye): 2.4659
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1025.2205
Zero-point vibrational energy (Hartree): 0.126658
Internal energy at 0 K (Hartree): -434.061987
Internal energy at 298.15 K (Hartree): -434.054548
Enthalpy at 298.15 K (Hartree): -434.053604
Free energy at 298.15 K (Hartree): -434.093997
Heat capacity at 298.15 K (cal/mol K): 29.319
Atomization energy at 0 K (kcal/mol): -1575.081475486
Atomization energy at 298.15 K (kcal/mol): -1584.633417484
Atomization enthalpy at 298.15 K (kcal/mol): -1593.523337487
Atomization free energy at 298.15 K (kcal/mol): -1465.0452623