Molecule SMILES: c1c-2cncoc2cn1
Rotational constants A, B, C (GHz): 4.12444, 1.69148, 1.19953
Dipole moment mu (Debye): 2.6038
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1288
Electronic spatial extent r2 (Bohr^2): 925.6972
Zero-point vibrational energy (Hartree): 0.093015
Internal energy at 0 K (Hartree): -415.63823
Internal energy at 298.15 K (Hartree): -415.632332
Enthalpy at 298.15 K (Hartree): -415.631388
Free energy at 298.15 K (Hartree): -415.668456
Heat capacity at 298.15 K (cal/mol K): 23.26
Atomization energy at 0 K (kcal/mol): -1458.4595553451
Atomization energy at 298.15 K (kcal/mol): -1466.313457989
Atomization enthalpy at 298.15 K (kcal/mol): -1473.424389977
Atomization free energy at 298.15 K (kcal/mol): -1367.66841568