Molecule SMILES: O=CNC=NCC1CO1
Rotational constants A, B, C (GHz): 3.46295, 0.79942, 0.6686
Dipole moment mu (Debye): 3.038
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1618.6121
Zero-point vibrational energy (Hartree): 0.135143
Internal energy at 0 K (Hartree): -455.141514
Internal energy at 298.15 K (Hartree): -455.132418
Enthalpy at 298.15 K (Hartree): -455.131474
Free energy at 298.15 K (Hartree): -455.176725
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1636.91370231
Atomization energy at 298.15 K (kcal/mol): -1646.314414639
Atomization enthalpy at 298.15 K (kcal/mol): -1655.797330647
Atomization free energy at 298.15 K (kcal/mol): -1522.252747794