Molecule SMILES: Cc1cnc([nH]1)COC
Rotational constants A, B, C (GHz): 4.02558, 0.90338, 0.75096
Dipole moment mu (Debye): 3.2218
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1536.0945
Zero-point vibrational energy (Hartree): 0.159551
Internal energy at 0 K (Hartree): -419.2441
Internal energy at 298.15 K (Hartree): -419.234655
Enthalpy at 298.15 K (Hartree): -419.233711
Free energy at 298.15 K (Hartree): -419.279357
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1837.620573433
Atomization energy at 298.15 K (kcal/mol): -1848.580018118
Atomization enthalpy at 298.15 K (kcal/mol): -1859.248926136
Atomization free energy at 298.15 K (kcal/mol): -1709.8735462311