Molecule SMILES: O=CN1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 4.93583, 0.99771, 0.92338
Dipole moment mu (Debye): 3.9396
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1261.7363
Zero-point vibrational energy (Hartree): 0.135929
Internal energy at 0 K (Hartree): -417.943822
Internal energy at 298.15 K (Hartree): -417.93599
Enthalpy at 298.15 K (Hartree): -417.935046
Free energy at 298.15 K (Hartree): -417.97647
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1649.5360458451
Atomization energy at 298.15 K (kcal/mol): -1659.7305570591
Atomization enthalpy at 298.15 K (kcal/mol): -1669.213473067
Atomization free energy at 298.15 K (kcal/mol): -1533.522809434