Molecule SMILES: NC(=O)C1=CNC2CC12
Rotational constants A, B, C (GHz): 3.45591, 1.27974, 0.99194
Dipole moment mu (Debye): 4.0866
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1163.6422
Zero-point vibrational energy (Hartree): 0.137788
Internal energy at 0 K (Hartree): -418.035725
Internal energy at 298.15 K (Hartree): -418.027693
Enthalpy at 298.15 K (Hartree): -418.026749
Free energy at 298.15 K (Hartree): -418.068259
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1707.206005472
Atomization energy at 298.15 K (kcal/mol): -1717.275014886
Atomization enthalpy at 298.15 K (kcal/mol): -1726.757930894
Atomization free energy at 298.15 K (kcal/mol): -1591.121233035