Molecule SMILES: O=C1C2C3CN2CC1N3
Rotational constants A, B, C (GHz): 3.09333, 1.76325, 1.74738
Dipole moment mu (Debye): 3.3808
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 865.0147
Zero-point vibrational energy (Hartree): 0.140064
Internal energy at 0 K (Hartree): -417.978558
Internal energy at 298.15 K (Hartree): -417.972381
Enthalpy at 298.15 K (Hartree): -417.971437
Free energy at 298.15 K (Hartree): -418.008864
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1671.3331984691
Atomization energy at 298.15 K (kcal/mol): -1682.5662370781
Atomization enthalpy at 298.15 K (kcal/mol): -1692.049153086
Atomization free energy at 298.15 K (kcal/mol): -1553.8503359801