Molecule SMILES: Cc1cn(c(n1)OC)C
Rotational constants A, B, C (GHz): 2.38395, 1.4494, 0.91691
Dipole moment mu (Debye): 2.1188
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1295.1126
Zero-point vibrational energy (Hartree): 0.15887
Internal energy at 0 K (Hartree): -419.250438
Internal energy at 298.15 K (Hartree): -419.240584
Enthalpy at 298.15 K (Hartree): -419.23964
Free energy at 298.15 K (Hartree): -419.285959
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1841.597725475
Atomization energy at 298.15 K (kcal/mol): -1852.3005189791
Atomization enthalpy at 298.15 K (kcal/mol): -1862.969426997
Atomization free energy at 298.15 K (kcal/mol): -1714.016360649