Molecule SMILES: c1nc(on1)C2CC2
Rotational constants A, B, C (GHz): 6.22067, 1.50579, 1.3399
Dipole moment mu (Debye): 2.2717
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 898.9683
Zero-point vibrational energy (Hartree): 0.109039
Internal energy at 0 K (Hartree): -378.714664
Internal energy at 298.15 K (Hartree): -378.708237
Enthalpy at 298.15 K (Hartree): -378.707293
Free energy at 298.15 K (Hartree): -378.74585
Heat capacity at 298.15 K (cal/mol K): 23.545
Atomization energy at 0 K (kcal/mol): -1409.9280092851
Atomization energy at 298.15 K (kcal/mol): -1418.337884903
Atomization enthalpy at 298.15 K (kcal/mol): -1426.042440405
Atomization free energy at 298.15 K (kcal/mol): -1315.4954348931