Molecule SMILES: c1nc(on1)N2CC2
Rotational constants A, B, C (GHz): 6.386, 1.60708, 1.35367
Dipole moment mu (Debye): 3.0898
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 860.3317
Zero-point vibrational energy (Hartree): 0.09738
Internal energy at 0 K (Hartree): -394.74949
Internal energy at 298.15 K (Hartree): -394.743188
Enthalpy at 298.15 K (Hartree): -394.742244
Free energy at 298.15 K (Hartree): -394.780593
Heat capacity at 298.15 K (cal/mol K): 22.57
Atomization energy at 0 K (kcal/mol): -1283.177466375
Atomization energy at 298.15 K (kcal/mol): -1290.776600365
Atomization enthalpy at 298.15 K (kcal/mol): -1297.888159862
Atomization free energy at 298.15 K (kcal/mol): -1195.070182703