Molecule SMILES: CC(=O)NC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.92922, 0.94289, 0.80493
Dipole moment mu (Debye): 5.3959
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1419.5581
Zero-point vibrational energy (Hartree): 0.134493
Internal energy at 0 K (Hartree): -455.180427
Internal energy at 298.15 K (Hartree): -455.170952
Enthalpy at 298.15 K (Hartree): -455.170008
Free energy at 298.15 K (Hartree): -455.216363
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1661.3319600271
Atomization energy at 298.15 K (kcal/mol): -1670.494846445
Atomization enthalpy at 298.15 K (kcal/mol): -1679.977762453
Atomization free energy at 298.15 K (kcal/mol): -1547.125949536