Molecule SMILES: Cn1c(cnc1OC)N
Rotational constants A, B, C (GHz): 3.36843, 1.27973, 0.94233
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1235.0645
Zero-point vibrational energy (Hartree): 0.148325
Internal energy at 0 K (Hartree): -435.293691
Internal energy at 298.15 K (Hartree): -435.284101
Enthalpy at 298.15 K (Hartree): -435.283157
Free energy at 298.15 K (Hartree): -435.328406
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1720.1352009081
Atomization energy at 298.15 K (kcal/mol): -1730.114476535
Atomization enthalpy at 298.15 K (kcal/mol): -1740.190388548
Atomization free energy at 298.15 K (kcal/mol): -1598.425437795