Molecule SMILES: Cc1nc(no1)N2CC2
Rotational constants A, B, C (GHz): 5.12318, 1.0637, 0.92207
Dipole moment mu (Debye): 1.8691
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1256.6664
Zero-point vibrational energy (Hartree): 0.12472
Internal energy at 0 K (Hartree): -434.048633
Internal energy at 298.15 K (Hartree): -434.040566
Enthalpy at 298.15 K (Hartree): -434.039622
Free energy at 298.15 K (Hartree): -434.082224
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1566.7017203
Atomization energy at 298.15 K (kcal/mol): -1575.859586646
Atomization enthalpy at 298.15 K (kcal/mol): -1584.749506649
Atomization free energy at 298.15 K (kcal/mol): -1457.657598843