Molecule SMILES: O=C1CNC11CC2NC12
Rotational constants A, B, C (GHz): 3.01472, 1.49833, 1.24931
Dipole moment mu (Debye): 4.1339
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1031.9476
Zero-point vibrational energy (Hartree): 0.13641
Internal energy at 0 K (Hartree): -417.942419
Internal energy at 298.15 K (Hartree): -417.934839
Enthalpy at 298.15 K (Hartree): -417.933895
Free energy at 298.15 K (Hartree): -417.974686
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1648.655650718
Atomization energy at 298.15 K (kcal/mol): -1659.0082942
Atomization enthalpy at 298.15 K (kcal/mol): -1668.491210208
Atomization free energy at 298.15 K (kcal/mol): -1532.4033333781