Molecule SMILES: CN=CN1CC(O)C1=N
Rotational constants A, B, C (GHz): 3.97248, 0.92338, 0.79161
Dipole moment mu (Debye): 2.9851
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1454.6765
Zero-point vibrational energy (Hartree): 0.146776
Internal energy at 0 K (Hartree): -435.25555
Internal energy at 298.15 K (Hartree): -435.246007
Enthalpy at 298.15 K (Hartree): -435.245063
Free energy at 298.15 K (Hartree): -435.290491
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1696.201380139
Atomization energy at 298.15 K (kcal/mol): -1706.2101486891
Atomization enthalpy at 298.15 K (kcal/mol): -1716.286060702
Atomization free energy at 298.15 K (kcal/mol): -1574.63343406