Molecule SMILES: Cn1cnc(c1OC)N
Rotational constants A, B, C (GHz): 2.0667, 1.85257, 1.02592
Dipole moment mu (Debye): 2.3134
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1160.8177
Zero-point vibrational energy (Hartree): 0.148094
Internal energy at 0 K (Hartree): -435.284296
Internal energy at 298.15 K (Hartree): -435.274627
Enthalpy at 298.15 K (Hartree): -435.273682
Free energy at 298.15 K (Hartree): -435.319457
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1714.239753853
Atomization energy at 298.15 K (kcal/mol): -1724.1694562691
Atomization enthalpy at 298.15 K (kcal/mol): -1734.244740773
Atomization free energy at 298.15 K (kcal/mol): -1592.809859754