Molecule SMILES: CNc1c(nn(n1)C)O
Rotational constants A, B, C (GHz): 2.36577, 1.45689, 0.91505
Dipole moment mu (Debye): 0.6951
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1256.2708
Zero-point vibrational energy (Hartree): 0.136451
Internal energy at 0 K (Hartree): -451.323883
Internal energy at 298.15 K (Hartree): -451.314545
Enthalpy at 298.15 K (Hartree): -451.313601
Free energy at 298.15 K (Hartree): -451.358311
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1590.476781292
Atomization energy at 298.15 K (kcal/mol): -1599.725008934
Atomization enthalpy at 298.15 K (kcal/mol): -1609.207924942
Atomization free energy at 298.15 K (kcal/mol): -1474.964297063