Molecule SMILES: c1c(nc2n1CCN2)O
Rotational constants A, B, C (GHz): 4.84605, 1.25957, 1.0182
Dipole moment mu (Debye): 3.7683
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1114.2306
Zero-point vibrational energy (Hartree): 0.128302
Internal energy at 0 K (Hartree): -434.102718
Internal energy at 298.15 K (Hartree): -434.09552
Enthalpy at 298.15 K (Hartree): -434.094576
Free energy at 298.15 K (Hartree): -434.134201
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1600.640544565
Atomization energy at 298.15 K (kcal/mol): -1610.3437162321
Atomization enthalpy at 298.15 K (kcal/mol): -1619.233636235
Atomization free energy at 298.15 K (kcal/mol): -1490.273634136