Molecule SMILES: NC(=O)C(CO)N1CC1
Rotational constants A, B, C (GHz): 1.95489, 1.60488, 1.03752
Dipole moment mu (Debye): 1.9385
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1188.3955
Zero-point vibrational energy (Hartree): 0.159577
Internal energy at 0 K (Hartree): -456.34065
Internal energy at 298.15 K (Hartree): -456.331439
Enthalpy at 298.15 K (Hartree): -456.330494
Free energy at 298.15 K (Hartree): -456.374979
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1761.53071462
Atomization energy at 298.15 K (kcal/mol): -1772.636368902
Atomization enthalpy at 298.15 K (kcal/mol): -1783.304649411
Atomization free energy at 298.15 K (kcal/mol): -1632.945335394