Molecule SMILES: O=C1CNC2CNC2=C1
Rotational constants A, B, C (GHz): 3.61821, 1.3704, 1.03655
Dipole moment mu (Debye): 5.2055
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1109.7846
Zero-point vibrational energy (Hartree): 0.139121
Internal energy at 0 K (Hartree): -418.006452
Internal energy at 298.15 K (Hartree): -417.99921
Enthalpy at 298.15 K (Hartree): -417.998266
Free energy at 298.15 K (Hartree): -418.038122
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1688.8369345151
Atomization energy at 298.15 K (kcal/mol): -1699.4016760391
Atomization enthalpy at 298.15 K (kcal/mol): -1708.884592047
Atomization free energy at 298.15 K (kcal/mol): -1572.209994302