Molecule SMILES: CC12NC(=O)N3CC1C23
Rotational constants A, B, C (GHz): 3.0793, 1.77591, 1.32931
Dipole moment mu (Debye): 5.0151
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 963.3964
Zero-point vibrational energy (Hartree): 0.137434
Internal energy at 0 K (Hartree): -417.994614
Internal energy at 298.15 K (Hartree): -417.987362
Enthalpy at 298.15 K (Hartree): -417.986418
Free energy at 298.15 K (Hartree): -418.025917
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1681.408482973
Atomization energy at 298.15 K (kcal/mol): -1691.966949407
Atomization enthalpy at 298.15 K (kcal/mol): -1701.449865415
Atomization free energy at 298.15 K (kcal/mol): -1564.551246957