Molecule SMILES: Cn1cncc1OC
Rotational constants A, B, C (GHz): 3.37807, 1.98937, 1.27218
Dipole moment mu (Debye): 3.4414
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 937.1454
Zero-point vibrational energy (Hartree): 0.131423
Internal energy at 0 K (Hartree): -379.944153
Internal energy at 298.15 K (Hartree): -379.936124
Enthalpy at 298.15 K (Hartree): -379.93518
Free energy at 298.15 K (Hartree): -379.9771
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1553.591802272
Atomization energy at 298.15 K (kcal/mol): -1562.77351396
Atomization enthalpy at 298.15 K (kcal/mol): -1571.664061472
Atomization free energy at 298.15 K (kcal/mol): -1446.893309457