Molecule SMILES: O=C1CC2NC1C1NC21
Rotational constants A, B, C (GHz): 3.31719, 1.64387, 1.47476
Dipole moment mu (Debye): 2.1366
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 919.0931
Zero-point vibrational energy (Hartree): 0.139618
Internal energy at 0 K (Hartree): -417.988347
Internal energy at 298.15 K (Hartree): -417.981947
Enthalpy at 298.15 K (Hartree): -417.981003
Free energy at 298.15 K (Hartree): -418.019007
Heat capacity at 298.15 K (cal/mol K): 26.795
Atomization energy at 0 K (kcal/mol): -1677.47588407
Atomization energy at 298.15 K (kcal/mol): -1688.568988172
Atomization enthalpy at 298.15 K (kcal/mol): -1698.05190418
Atomization free energy at 298.15 K (kcal/mol): -1560.215159767