Molecule SMILES: O=C1NCC2CNC2=C1
Rotational constants A, B, C (GHz): 3.75732, 1.34914, 1.03326
Dipole moment mu (Debye): 5.5342
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1111.1424
Zero-point vibrational energy (Hartree): 0.139739
Internal energy at 0 K (Hartree): -418.0321
Internal energy at 298.15 K (Hartree): -418.024898
Enthalpy at 298.15 K (Hartree): -418.023954
Free energy at 298.15 K (Hartree): -418.06361
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1704.9312853471
Atomization energy at 298.15 K (kcal/mol): -1715.521127231
Atomization enthalpy at 298.15 K (kcal/mol): -1725.004043239
Atomization free energy at 298.15 K (kcal/mol): -1588.203943694