Molecule SMILES: Cn1ccnc1COC
Rotational constants A, B, C (GHz): 2.71973, 1.32419, 1.05273
Dipole moment mu (Debye): 2.7059
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1199.9738
Zero-point vibrational energy (Hartree): 0.160205
Internal energy at 0 K (Hartree): -419.233325
Internal energy at 298.15 K (Hartree): -419.224189
Enthalpy at 298.15 K (Hartree): -419.223245
Free energy at 298.15 K (Hartree): -419.267774
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1830.859163958
Atomization energy at 298.15 K (kcal/mol): -1842.0125089241
Atomization enthalpy at 298.15 K (kcal/mol): -1852.681416942
Atomization free energy at 298.15 K (kcal/mol): -1702.605109484