Molecule SMILES: CN1C2C3CC2(O3)C1=N
Rotational constants A, B, C (GHz): 3.12045, 1.53677, 1.2417
Dipole moment mu (Debye): 3.92
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1032.1569
Zero-point vibrational energy (Hartree): 0.134612
Internal energy at 0 K (Hartree): -417.836895
Internal energy at 298.15 K (Hartree): -417.829049
Enthalpy at 298.15 K (Hartree): -417.828105
Free energy at 298.15 K (Hartree): -417.869252
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1582.4383910021
Atomization energy at 298.15 K (kcal/mol): -1592.6241170901
Atomization enthalpy at 298.15 K (kcal/mol): -1602.107033098
Atomization free energy at 298.15 K (kcal/mol): -1466.2425494721