Molecule SMILES: Cc1nc(no1)C2CC2
Rotational constants A, B, C (GHz): 5.64567, 0.96162, 0.88324
Dipole moment mu (Debye): 1.2875
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1338.3997
Zero-point vibrational energy (Hartree): 0.136283
Internal energy at 0 K (Hartree): -418.013504
Internal energy at 298.15 K (Hartree): -418.005166
Enthalpy at 298.15 K (Hartree): -418.004222
Free energy at 298.15 K (Hartree): -418.0482
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1693.262127983
Atomization energy at 298.15 K (kcal/mol): -1703.139119643
Atomization enthalpy at 298.15 K (kcal/mol): -1712.622035651
Atomization free energy at 298.15 K (kcal/mol): -1578.534030004