Molecule SMILES: O=C1CN2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.92437, 1.52996, 1.17265
Dipole moment mu (Debye): 3.3915
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1054.6554
Zero-point vibrational energy (Hartree): 0.136206
Internal energy at 0 K (Hartree): -417.939835
Internal energy at 298.15 K (Hartree): -417.932322
Enthalpy at 298.15 K (Hartree): -417.931378
Free energy at 298.15 K (Hartree): -417.972302
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1647.0341674621
Atomization energy at 298.15 K (kcal/mol): -1657.428854047
Atomization enthalpy at 298.15 K (kcal/mol): -1666.911770055
Atomization free energy at 298.15 K (kcal/mol): -1530.9073519221