Molecule SMILES: NC1=NC=NC(=O)C=N1
Rotational constants A, B, C (GHz): 3.1763, 1.53209, 1.18268
Dipole moment mu (Debye): 5.0481
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 990.2056
Zero-point vibrational energy (Hartree): 0.091045
Internal energy at 0 K (Hartree): -448.966937
Internal energy at 298.15 K (Hartree): -448.959554
Enthalpy at 298.15 K (Hartree): -448.95861
Free energy at 298.15 K (Hartree): -448.99889
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1367.175193606
Atomization energy at 298.15 K (kcal/mol): -1374.095990367
Atomization enthalpy at 298.15 K (kcal/mol): -1381.206922355
Atomization free energy at 298.15 K (kcal/mol): -1276.851548146