Molecule SMILES: O=C1NC2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.55069, 1.86552, 1.4683
Dipole moment mu (Debye): 4.4137
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 861.3899
Zero-point vibrational energy (Hartree): 0.115399
Internal energy at 0 K (Hartree): -416.765488
Internal energy at 298.15 K (Hartree): -416.759318
Enthalpy at 298.15 K (Hartree): -416.758374
Free energy at 298.15 K (Hartree): -416.795973
Heat capacity at 298.15 K (cal/mol K): 25.421
Atomization energy at 0 K (kcal/mol): -1537.972475753
Atomization energy at 298.15 K (kcal/mol): -1547.432801437
Atomization enthalpy at 298.15 K (kcal/mol): -1555.729725435
Atomization free energy at 298.15 K (kcal/mol): -1433.9728991471