Molecule SMILES: c1cnc2c(n1)COC2
Rotational constants A, B, C (GHz): 3.80193, 1.60653, 1.14558
Dipole moment mu (Debye): 1.0727
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 996.3235
Zero-point vibrational energy (Hartree): 0.115935
Internal energy at 0 K (Hartree): -416.854819
Internal energy at 298.15 K (Hartree): -416.848137
Enthalpy at 298.15 K (Hartree): -416.847193
Free energy at 298.15 K (Hartree): -416.887641
Heat capacity at 298.15 K (cal/mol K): 24.83
Atomization energy at 0 K (kcal/mol): -1594.0284822321
Atomization energy at 298.15 K (kcal/mol): -1603.167523308
Atomization enthalpy at 298.15 K (kcal/mol): -1611.464447306
Atomization free energy at 298.15 K (kcal/mol): -1491.495394159