Molecule SMILES: O=C1C2CC3(CN3)C1N2
Rotational constants A, B, C (GHz): 3.17654, 1.46637, 1.31998
Dipole moment mu (Debye): 2.935
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1005.3774
Zero-point vibrational energy (Hartree): 0.138336
Internal energy at 0 K (Hartree): -417.958739
Internal energy at 298.15 K (Hartree): -417.951688
Enthalpy at 298.15 K (Hartree): -417.950744
Free energy at 298.15 K (Hartree): -417.990202
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1658.896597598
Atomization energy at 298.15 K (kcal/mol): -1669.581193341
Atomization enthalpy at 298.15 K (kcal/mol): -1679.064109349
Atomization free energy at 298.15 K (kcal/mol): -1542.139763022