Molecule SMILES: c1c(nc2n1CCC2)O
Rotational constants A, B, C (GHz): 4.6693, 1.233, 0.99756
Dipole moment mu (Debye): 3.3025
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1153.206
Zero-point vibrational energy (Hartree): 0.139754
Internal energy at 0 K (Hartree): -418.063136
Internal energy at 298.15 K (Hartree): -418.055848
Enthalpy at 298.15 K (Hartree): -418.054904
Free energy at 298.15 K (Hartree): -418.094804
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1724.406654671
Atomization energy at 298.15 K (kcal/mol): -1734.9425307811
Atomization enthalpy at 298.15 K (kcal/mol): -1744.425446789
Atomization free energy at 298.15 K (kcal/mol): -1607.77845944