Molecule SMILES: Cn1c(c(nn1)OC)N
Rotational constants A, B, C (GHz): 3.37088, 1.27186, 0.93753
Dipole moment mu (Debye): 3.5604
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1232.4452
Zero-point vibrational energy (Hartree): 0.136162
Internal energy at 0 K (Hartree): -451.310269
Internal energy at 298.15 K (Hartree): -451.300839
Enthalpy at 298.15 K (Hartree): -451.299894
Free energy at 298.15 K (Hartree): -451.34488
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1581.933873766
Atomization energy at 298.15 K (kcal/mol): -1591.12437058
Atomization enthalpy at 298.15 K (kcal/mol): -1600.606659079
Atomization free energy at 298.15 K (kcal/mol): -1466.5362236841