Molecule SMILES: c1cnnc(n1)CO
Rotational constants A, B, C (GHz): 5.22996, 1.66285, 1.2716
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 884.0325
Zero-point vibrational energy (Hartree): 0.096723
Internal energy at 0 K (Hartree): -394.782809
Internal energy at 298.15 K (Hartree): -394.776097
Enthalpy at 298.15 K (Hartree): -394.775153
Free energy at 298.15 K (Hartree): -394.814262
Heat capacity at 298.15 K (cal/mol K): 23.986
Atomization energy at 0 K (kcal/mol): -1304.085438746
Atomization energy at 298.15 K (kcal/mol): -1311.427294046
Atomization enthalpy at 298.15 K (kcal/mol): -1318.538853543
Atomization free energy at 298.15 K (kcal/mol): -1216.197783224