Molecule SMILES: C1OC11CN=C2NCC12
Rotational constants A, B, C (GHz): 3.17032, 1.56862, 1.19521
Dipole moment mu (Debye): 2.7816
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1022.9424
Zero-point vibrational energy (Hartree): 0.137968
Internal energy at 0 K (Hartree): -417.956075
Internal energy at 298.15 K (Hartree): -417.948982
Enthalpy at 298.15 K (Hartree): -417.948038
Free energy at 298.15 K (Hartree): -417.98757
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1657.224913622
Atomization energy at 298.15 K (kcal/mol): -1667.8831539871
Atomization enthalpy at 298.15 K (kcal/mol): -1677.366069995
Atomization free energy at 298.15 K (kcal/mol): -1540.4881593341