Molecule SMILES: CCC(O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.35125, 0.98593, 0.87964
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1421.236
Zero-point vibrational energy (Hartree): 0.193944
Internal energy at 0 K (Hartree): -404.301652
Internal energy at 298.15 K (Hartree): -404.292213
Enthalpy at 298.15 K (Hartree): -404.291269
Free energy at 298.15 K (Hartree): -404.33604
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -2021.9965228311
Atomization energy at 298.15 K (kcal/mol): -2035.626018311
Atomization enthalpy at 298.15 K (kcal/mol): -2048.073914344
Atomization free energy at 298.15 K (kcal/mol): -1873.9558545691