Molecule SMILES: O=C1CN=C2NCC12
Rotational constants A, B, C (GHz): 3.85079, 2.14675, 1.48132
Dipole moment mu (Debye): 2.1929
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 803.7322
Zero-point vibrational energy (Hartree): 0.109076
Internal energy at 0 K (Hartree): -378.708312
Internal energy at 298.15 K (Hartree): -378.702032
Enthalpy at 298.15 K (Hartree): -378.701088
Free energy at 298.15 K (Hartree): -378.738816
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1405.942072117
Atomization energy at 298.15 K (kcal/mol): -1414.444191558
Atomization enthalpy at 298.15 K (kcal/mol): -1422.14874706
Atomization free energy at 298.15 K (kcal/mol): -1311.081536587