Molecule SMILES: Cn1c2c(nn1)OCC2
Rotational constants A, B, C (GHz): 3.3796, 1.5754, 1.09825
Dipole moment mu (Debye): 5.9563
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1058.9173
Zero-point vibrational energy (Hartree): 0.12667
Internal energy at 0 K (Hartree): -434.04967
Internal energy at 298.15 K (Hartree): -434.042094
Enthalpy at 298.15 K (Hartree): -434.041149
Free energy at 298.15 K (Hartree): -434.082249
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1567.352447133
Atomization energy at 298.15 K (kcal/mol): -1576.818420398
Atomization enthalpy at 298.15 K (kcal/mol): -1585.707712892
Atomization free energy at 298.15 K (kcal/mol): -1457.673286568