Molecule SMILES: Cn1cnc(c1C=O)N
Rotational constants A, B, C (GHz): 2.37865, 1.74056, 1.01201
Dipole moment mu (Debye): 3.6552
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1116.616
Zero-point vibrational energy (Hartree): 0.125705
Internal energy at 0 K (Hartree): -434.128486
Internal energy at 298.15 K (Hartree): -434.120049
Enthalpy at 298.15 K (Hartree): -434.119105
Free energy at 298.15 K (Hartree): -434.161343
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1616.810196477
Atomization energy at 298.15 K (kcal/mol): -1625.735884493
Atomization enthalpy at 298.15 K (kcal/mol): -1634.625804496
Atomization free energy at 298.15 K (kcal/mol): -1507.305483414