Molecule SMILES: O=CC12CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 3.83234, 1.14123, 1.00856
Dipole moment mu (Debye): 2.3591
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1179.5331
Zero-point vibrational energy (Hartree): 0.136148
Internal energy at 0 K (Hartree): -417.94323
Internal energy at 298.15 K (Hartree): -417.935377
Enthalpy at 298.15 K (Hartree): -417.934433
Free energy at 298.15 K (Hartree): -417.975827
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1649.1645605171
Atomization energy at 298.15 K (kcal/mol): -1659.345894042
Atomization enthalpy at 298.15 K (kcal/mol): -1668.82881005
Atomization free energy at 298.15 K (kcal/mol): -1533.1193211471