Molecule SMILES: Cn1c(c(cn1)O)N
Rotational constants A, B, C (GHz): 3.45609, 2.05021, 1.30383
Dipole moment mu (Debye): 1.7996
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 894.7797
Zero-point vibrational energy (Hartree): 0.119687
Internal energy at 0 K (Hartree): -395.987428
Internal energy at 298.15 K (Hartree): -395.979111
Enthalpy at 298.15 K (Hartree): -395.978167
Free energy at 298.15 K (Hartree): -396.02014
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1432.143082903
Atomization energy at 298.15 K (kcal/mol): -1440.254891746
Atomization enthalpy at 298.15 K (kcal/mol): -1448.552443253
Atomization free energy at 298.15 K (kcal/mol): -1331.67449944