Molecule SMILES: c1cnnc(n1)CCO
Rotational constants A, B, C (GHz): 5.06072, 0.90325, 0.77539
Dipole moment mu (Debye): 3.2409
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1399.4979
Zero-point vibrational energy (Hartree): 0.124998
Internal energy at 0 K (Hartree): -434.068988
Internal energy at 298.15 K (Hartree): -434.060794
Enthalpy at 298.15 K (Hartree): -434.05985
Free energy at 298.15 K (Hartree): -434.10296
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1579.474665995
Atomization energy at 298.15 K (kcal/mol): -1588.552838698
Atomization enthalpy at 298.15 K (kcal/mol): -1597.442758701
Atomization free energy at 298.15 K (kcal/mol): -1470.669625467