Molecule SMILES: c1cn(c(n1)CN)C=O
Rotational constants A, B, C (GHz): 2.03922, 1.78707, 0.99949
Dipole moment mu (Debye): 2.4872
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1141.5702
Zero-point vibrational energy (Hartree): 0.126534
Internal energy at 0 K (Hartree): -434.115195
Internal energy at 298.15 K (Hartree): -434.107061
Enthalpy at 298.15 K (Hartree): -434.106117
Free energy at 298.15 K (Hartree): -434.148233
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1608.469974358
Atomization energy at 298.15 K (kcal/mol): -1617.585797601
Atomization enthalpy at 298.15 K (kcal/mol): -1626.475717604
Atomization free energy at 298.15 K (kcal/mol): -1499.078840424