Molecule SMILES: Cc1cn(cn1)C(=O)N
Rotational constants A, B, C (GHz): 4.40296, 1.07917, 0.87642
Dipole moment mu (Debye): 2.6651
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1278.2538
Zero-point vibrational energy (Hartree): 0.12559
Internal energy at 0 K (Hartree): -434.148486
Internal energy at 298.15 K (Hartree): -434.140067
Enthalpy at 298.15 K (Hartree): -434.139123
Free energy at 298.15 K (Hartree): -434.181885
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1629.360376477
Atomization energy at 298.15 K (kcal/mol): -1638.297359655
Atomization enthalpy at 298.15 K (kcal/mol): -1647.187279658
Atomization free energy at 298.15 K (kcal/mol): -1520.195773292