Molecule SMILES: NC(=O)C12C3CN1CC23
Rotational constants A, B, C (GHz): 3.25342, 1.42602, 1.31317
Dipole moment mu (Debye): 2.5236
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1017.9207
Zero-point vibrational energy (Hartree): 0.13759
Internal energy at 0 K (Hartree): -417.967596
Internal energy at 298.15 K (Hartree): -417.959898
Enthalpy at 298.15 K (Hartree): -417.958954
Free energy at 298.15 K (Hartree): -418.00005
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1664.4544448111
Atomization energy at 298.15 K (kcal/mol): -1674.733042231
Atomization enthalpy at 298.15 K (kcal/mol): -1684.215958239
Atomization free energy at 298.15 K (kcal/mol): -1548.319471654