Molecule SMILES: O=C1NC2C3NC3C12
Rotational constants A, B, C (GHz): 4.25071, 2.11548, 1.88316
Dipole moment mu (Debye): 4.8371
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 724.2614
Zero-point vibrational energy (Hartree): 0.109183
Internal energy at 0 K (Hartree): -378.674239
Internal energy at 298.15 K (Hartree): -378.668331
Enthalpy at 298.15 K (Hartree): -378.667387
Free energy at 298.15 K (Hartree): -378.704083
Heat capacity at 298.15 K (cal/mol K): 23.661
Atomization energy at 0 K (kcal/mol): -1384.56095796
Atomization energy at 298.15 K (kcal/mol): -1393.2965107491
Atomization enthalpy at 298.15 K (kcal/mol): -1401.001066251
Atomization free energy at 298.15 K (kcal/mol): -1289.28626649