Molecule SMILES: N=C1NC2CC(=N)OC12
Rotational constants A, B, C (GHz): 3.16527, 1.45075, 1.20687
Dipole moment mu (Debye): 3.8797
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1035.1476
Zero-point vibrational energy (Hartree): 0.126366
Internal energy at 0 K (Hartree): -434.074933
Internal energy at 298.15 K (Hartree): -434.067474
Enthalpy at 298.15 K (Hartree): -434.066529
Free energy at 298.15 K (Hartree): -434.107417
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1583.205207
Atomization energy at 298.15 K (kcal/mol): -1592.744598818
Atomization enthalpy at 298.15 K (kcal/mol): -1601.633891312
Atomization free energy at 298.15 K (kcal/mol): -1473.46643308