Molecule SMILES: CNC(=O)n1ccnn1
Rotational constants A, B, C (GHz): 4.482, 1.12971, 0.90746
Dipole moment mu (Debye): 1.4993
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1224.0511
Zero-point vibrational energy (Hartree): 0.11415
Internal energy at 0 K (Hartree): -450.162339
Internal energy at 298.15 K (Hartree): -450.154196
Enthalpy at 298.15 K (Hartree): -450.153252
Free energy at 298.15 K (Hartree): -450.196001
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1489.44908731
Atomization energy at 298.15 K (kcal/mol): -1497.670082719
Atomization enthalpy at 298.15 K (kcal/mol): -1505.967006717
Atomization free energy at 298.15 K (kcal/mol): -1386.826892959