Molecule SMILES: CNc1cn(cn1)C=O
Rotational constants A, B, C (GHz): 5.22204, 0.92551, 0.79187
Dipole moment mu (Debye): 3.5737
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1384.3945
Zero-point vibrational energy (Hartree): 0.125297
Internal energy at 0 K (Hartree): -434.115944
Internal energy at 298.15 K (Hartree): -434.107515
Enthalpy at 298.15 K (Hartree): -434.106571
Free energy at 298.15 K (Hartree): -434.149275
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1608.939978599
Atomization energy at 298.15 K (kcal/mol): -1617.870686687
Atomization enthalpy at 298.15 K (kcal/mol): -1626.76060669
Atomization free energy at 298.15 K (kcal/mol): -1499.732704802