Molecule SMILES: Cc1cn2c(n1)OCC2
Rotational constants A, B, C (GHz): 4.80443, 1.25802, 1.01885
Dipole moment mu (Debye): 4.5448
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1156.9975
Zero-point vibrational energy (Hartree): 0.138611
Internal energy at 0 K (Hartree): -418.048641
Internal energy at 298.15 K (Hartree): -418.040981
Enthalpy at 298.15 K (Hartree): -418.040036
Free energy at 298.15 K (Hartree): -418.080967
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1715.310911716
Atomization energy at 298.15 K (kcal/mol): -1725.613354478
Atomization enthalpy at 298.15 K (kcal/mol): -1735.095642977
Atomization free energy at 298.15 K (kcal/mol): -1599.095617407