Molecule SMILES: Cc1noc(=NC)o1
Rotational constants A, B, C (GHz): 6.9875, 1.33811, 1.13895
Dipole moment mu (Debye): 2.1419
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1025.0018
Zero-point vibrational energy (Hartree): 0.105755
Internal energy at 0 K (Hartree): -415.851934
Internal energy at 298.15 K (Hartree): -415.84403
Enthalpy at 298.15 K (Hartree): -415.843086
Free energy at 298.15 K (Hartree): -415.885087
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1359.390316952
Atomization energy at 298.15 K (kcal/mol): -1366.872734268
Atomization enthalpy at 298.15 K (kcal/mol): -1374.57728977
Atomization free energy at 298.15 K (kcal/mol): -1265.936029091