Molecule SMILES: O=CN1CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.57104, 1.35461, 1.2495
Dipole moment mu (Debye): 5.6443
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1032.5771
Zero-point vibrational energy (Hartree): 0.137613
Internal energy at 0 K (Hartree): -417.950788
Internal energy at 298.15 K (Hartree): -417.943612
Enthalpy at 298.15 K (Hartree): -417.942668
Free energy at 298.15 K (Hartree): -417.982921
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1653.907273539
Atomization energy at 298.15 K (kcal/mol): -1664.513430657
Atomization enthalpy at 298.15 K (kcal/mol): -1673.996346665
Atomization free energy at 298.15 K (kcal/mol): -1537.570869993