Molecule SMILES: Cc1cnc(n1C)OC
Rotational constants A, B, C (GHz): 3.34084, 1.27009, 0.93645
Dipole moment mu (Debye): 2.485
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1268.718
Zero-point vibrational energy (Hartree): 0.159146
Internal energy at 0 K (Hartree): -419.249347
Internal energy at 298.15 K (Hartree): -419.239617
Enthalpy at 298.15 K (Hartree): -419.238672
Free energy at 298.15 K (Hartree): -419.28432
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1840.913113156
Atomization energy at 298.15 K (kcal/mol): -1851.693717776
Atomization enthalpy at 298.15 K (kcal/mol): -1862.361998285
Atomization free energy at 298.15 K (kcal/mol): -1712.987873398