Molecule SMILES: O=C1NC2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.41958, 1.99735, 1.60563
Dipole moment mu (Debye): 3.7494
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 809.1996
Zero-point vibrational energy (Hartree): 0.10407
Internal energy at 0 K (Hartree): -432.870289
Internal energy at 298.15 K (Hartree): -432.864163
Enthalpy at 298.15 K (Hartree): -432.863219
Free energy at 298.15 K (Hartree): -432.90072
Heat capacity at 298.15 K (cal/mol K): 24.558
Atomization energy at 0 K (kcal/mol): -1455.131875118
Atomization energy at 298.15 K (kcal/mol): -1463.7306309451
Atomization enthalpy at 298.15 K (kcal/mol): -1471.434558938
Atomization free energy at 298.15 K (kcal/mol): -1357.475786993