Molecule SMILES: NC(=O)C12CC1N=CN2
Rotational constants A, B, C (GHz): 3.34694, 1.44636, 1.16428
Dipole moment mu (Debye): 4.4094
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1035.5061
Zero-point vibrational energy (Hartree): 0.12642
Internal energy at 0 K (Hartree): -434.091186
Internal energy at 298.15 K (Hartree): -434.083579
Enthalpy at 298.15 K (Hartree): -434.082635
Free energy at 298.15 K (Hartree): -434.123316
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1593.404110777
Atomization energy at 298.15 K (kcal/mol): -1602.850631263
Atomization enthalpy at 298.15 K (kcal/mol): -1611.740551266
Atomization free energy at 298.15 K (kcal/mol): -1483.443198671