Molecule SMILES: Cn1nc(nn1)O
Rotational constants A, B, C (GHz): 7.89348, 2.24216, 1.76569
Dipole moment mu (Debye): 1.5153
Isotropic polarizability alpha (Bohr^3): 48.72
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 659.5525
Zero-point vibrational energy (Hartree): 0.080042
Internal energy at 0 K (Hartree): -372.742383
Internal energy at 298.15 K (Hartree): -372.736405
Enthalpy at 298.15 K (Hartree): -372.735461
Free energy at 298.15 K (Hartree): -372.772261
Heat capacity at 298.15 K (cal/mol K): 20.874
Atomization energy at 0 K (kcal/mol): -1033.961639516
Atomization energy at 298.15 K (kcal/mol): -1039.985725916
Atomization enthalpy at 298.15 K (kcal/mol): -1045.911920912
Atomization free energy at 298.15 K (kcal/mol): -960.590149691