Molecule SMILES: CN1C2C3CC2(N3)C1=O
Rotational constants A, B, C (GHz): 3.14629, 1.51343, 1.23267
Dipole moment mu (Debye): 3.7261
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1035.3144
Zero-point vibrational energy (Hartree): 0.136262
Internal energy at 0 K (Hartree): -417.873994
Internal energy at 298.15 K (Hartree): -417.866328
Enthalpy at 298.15 K (Hartree): -417.865383
Free energy at 298.15 K (Hartree): -417.906236
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1605.718347393
Atomization energy at 298.15 K (kcal/mol): -1616.0170251011
Atomization enthalpy at 298.15 K (kcal/mol): -1625.4993136
Atomization free energy at 298.15 K (kcal/mol): -1489.450342328