Molecule SMILES: Cn1cc(nc1OC)N
Rotational constants A, B, C (GHz): 2.39016, 1.47625, 0.92429
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1254.9273
Zero-point vibrational energy (Hartree): 0.148102
Internal energy at 0 K (Hartree): -435.297134
Internal energy at 298.15 K (Hartree): -435.287482
Enthalpy at 298.15 K (Hartree): -435.286537
Free energy at 298.15 K (Hartree): -435.331955
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1722.295714395
Atomization energy at 298.15 K (kcal/mol): -1732.236084464
Atomization enthalpy at 298.15 K (kcal/mol): -1742.311368968
Atomization free energy at 298.15 K (kcal/mol): -1600.652467236