Molecule SMILES: NC(=O)C12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.50506, 1.41248, 1.21876
Dipole moment mu (Debye): 2.768
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1031.6271
Zero-point vibrational energy (Hartree): 0.136842
Internal energy at 0 K (Hartree): -417.96876
Internal energy at 298.15 K (Hartree): -417.960824
Enthalpy at 298.15 K (Hartree): -417.95988
Free energy at 298.15 K (Hartree): -418.002311
Heat capacity at 298.15 K (cal/mol K): 29.951
Atomization energy at 0 K (kcal/mol): -1665.184865287
Atomization energy at 298.15 K (kcal/mol): -1675.314115565
Atomization enthalpy at 298.15 K (kcal/mol): -1684.797031573
Atomization free energy at 298.15 K (kcal/mol): -1549.738269503