Molecule SMILES: O=C1NCC2C3CN3C12
Rotational constants A, B, C (GHz): 2.78448, 1.84794, 1.41275
Dipole moment mu (Debye): 4.8088
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 933.9774
Zero-point vibrational energy (Hartree): 0.139313
Internal energy at 0 K (Hartree): -417.993813
Internal energy at 298.15 K (Hartree): -417.986919
Enthalpy at 298.15 K (Hartree): -417.985975
Free energy at 298.15 K (Hartree): -418.025155
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1680.905848264
Atomization energy at 298.15 K (kcal/mol): -1691.6889629201
Atomization enthalpy at 298.15 K (kcal/mol): -1701.171878928
Atomization free energy at 298.15 K (kcal/mol): -1564.073085099