Molecule SMILES: c1c2c(ncn1)OCC2
Rotational constants A, B, C (GHz): 3.8498, 1.61753, 1.15571
Dipole moment mu (Debye): 3.9627
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 993.1197
Zero-point vibrational energy (Hartree): 0.117087
Internal energy at 0 K (Hartree): -416.876769
Internal energy at 298.15 K (Hartree): -416.870228
Enthalpy at 298.15 K (Hartree): -416.869284
Free energy at 298.15 K (Hartree): -416.908777
Heat capacity at 298.15 K (cal/mol K): 24.538
Atomization energy at 0 K (kcal/mol): -1607.8023047821
Atomization energy at 298.15 K (kcal/mol): -1617.029824627
Atomization enthalpy at 298.15 K (kcal/mol): -1625.326748625
Atomization free energy at 298.15 K (kcal/mol): -1504.758424383