Molecule SMILES: c1cnc(nc1)CO
Rotational constants A, B, C (GHz): 5.18958, 1.63332, 1.25193
Dipole moment mu (Debye): 3.8485
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 909.4625
Zero-point vibrational energy (Hartree): 0.109483
Internal energy at 0 K (Hartree): -378.772082
Internal energy at 298.15 K (Hartree): -378.765391
Enthalpy at 298.15 K (Hartree): -378.764447
Free energy at 298.15 K (Hartree): -378.80338
Heat capacity at 298.15 K (cal/mol K): 24.492
Atomization energy at 0 K (kcal/mol): -1445.958321047
Atomization energy at 298.15 K (kcal/mol): -1454.202534289
Atomization enthalpy at 298.15 K (kcal/mol): -1461.907089791
Atomization free energy at 298.15 K (kcal/mol): -1351.596027663