Molecule SMILES: Cc1ncc(n1C=O)N
Rotational constants A, B, C (GHz): 2.43465, 1.75306, 1.02764
Dipole moment mu (Debye): 1.0853
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1104.8859
Zero-point vibrational energy (Hartree): 0.125224
Internal energy at 0 K (Hartree): -434.128044
Internal energy at 298.15 K (Hartree): -434.11968
Enthalpy at 298.15 K (Hartree): -434.118736
Free energy at 298.15 K (Hartree): -434.160744
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1616.532837499
Atomization energy at 298.15 K (kcal/mol): -1625.504333672
Atomization enthalpy at 298.15 K (kcal/mol): -1634.394253675
Atomization free energy at 298.15 K (kcal/mol): -1506.9296055231