Molecule SMILES: Cc1cn(nc1OC)C
Rotational constants A, B, C (GHz): 2.23817, 1.49172, 0.91041
Dipole moment mu (Debye): 1.7538
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1301.6909
Zero-point vibrational energy (Hartree): 0.158724
Internal energy at 0 K (Hartree): -419.229513
Internal energy at 298.15 K (Hartree): -419.21959
Enthalpy at 298.15 K (Hartree): -419.218646
Free energy at 298.15 K (Hartree): -419.265918
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1828.46709965
Atomization energy at 298.15 K (kcal/mol): -1839.126595033
Atomization enthalpy at 298.15 K (kcal/mol): -1849.795503051
Atomization free energy at 298.15 K (kcal/mol): -1701.44045278