Molecule SMILES: c1c([nH]nc1N2CC2)O
Rotational constants A, B, C (GHz): 5.34204, 1.00851, 0.88765
Dipole moment mu (Debye): 2.4131
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1266.2942
Zero-point vibrational energy (Hartree): 0.125696
Internal energy at 0 K (Hartree): -434.049824
Internal energy at 298.15 K (Hartree): -434.041806
Enthalpy at 298.15 K (Hartree): -434.040862
Free energy at 298.15 K (Hartree): -434.082723
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1567.449083519
Atomization energy at 298.15 K (kcal/mol): -1576.637697806
Atomization enthalpy at 298.15 K (kcal/mol): -1585.527617809
Atomization free energy at 298.15 K (kcal/mol): -1457.9707258341