Molecule SMILES: O=C1NC=C2C3NC3C12
Rotational constants A, B, C (GHz): 3.36354, 1.63482, 1.29333
Dipole moment mu (Debye): 3.2714
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 948.2355
Zero-point vibrational energy (Hartree): 0.114719
Internal energy at 0 K (Hartree): -416.76068
Internal energy at 298.15 K (Hartree): -416.754024
Enthalpy at 298.15 K (Hartree): -416.75308
Free energy at 298.15 K (Hartree): -416.791729
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1534.955412481
Atomization energy at 298.15 K (kcal/mol): -1544.1107687911
Atomization enthalpy at 298.15 K (kcal/mol): -1552.407692789
Atomization free energy at 298.15 K (kcal/mol): -1431.309750951