Molecule SMILES: O=C1CNC2C3CN3C12
Rotational constants A, B, C (GHz): 2.76669, 1.83758, 1.37738
Dipole moment mu (Debye): 3.9143
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 945.7497
Zero-point vibrational energy (Hartree): 0.137702
Internal energy at 0 K (Hartree): -417.959316
Internal energy at 298.15 K (Hartree): -417.952149
Enthalpy at 298.15 K (Hartree): -417.951205
Free energy at 298.15 K (Hartree): -417.991283
Heat capacity at 298.15 K (cal/mol K): 28.016
Atomization energy at 0 K (kcal/mol): -1659.258670291
Atomization energy at 298.15 K (kcal/mol): -1669.8704749901
Atomization enthalpy at 298.15 K (kcal/mol): -1679.353390998
Atomization free energy at 298.15 K (kcal/mol): -1542.818100251