Molecule SMILES: NC(=O)N1CC1CO
Rotational constants A, B, C (GHz): 3.17394, 1.84477, 1.28351
Dipole moment mu (Debye): 4.8609
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 934.3344
Zero-point vibrational energy (Hartree): 0.131365
Internal energy at 0 K (Hartree): -417.068563
Internal energy at 298.15 K (Hartree): -417.060695
Enthalpy at 298.15 K (Hartree): -417.059751
Free energy at 298.15 K (Hartree): -417.100714
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1494.984344199
Atomization energy at 298.15 K (kcal/mol): -1504.266457327
Atomization enthalpy at 298.15 K (kcal/mol): -1513.157004839
Atomization free energy at 298.15 K (kcal/mol): -1387.530330548