Molecule SMILES: c1nc(on1)C2(CC2)N
Rotational constants A, B, C (GHz): 3.71087, 1.33691, 1.07098
Dipole moment mu (Debye): 1.3261
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1097.0834
Zero-point vibrational energy (Hartree): 0.125954
Internal energy at 0 K (Hartree): -434.052073
Internal energy at 298.15 K (Hartree): -434.044373
Enthalpy at 298.15 K (Hartree): -434.043428
Free energy at 298.15 K (Hartree): -434.084666
Heat capacity at 298.15 K (cal/mol K): 28.955
Atomization energy at 0 K (kcal/mol): -1568.86035126
Atomization energy at 298.15 K (kcal/mol): -1578.248513409
Atomization enthalpy at 298.15 K (kcal/mol): -1587.137805903
Atomization free energy at 298.15 K (kcal/mol): -1459.189975821