Molecule SMILES: N=CNC(=O)CC1CO1
Rotational constants A, B, C (GHz): 2.65823, 1.04439, 0.77667
Dipole moment mu (Debye): 2.8419
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1424.7005
Zero-point vibrational energy (Hartree): 0.135957
Internal energy at 0 K (Hartree): -455.158455
Internal energy at 298.15 K (Hartree): -455.149528
Enthalpy at 298.15 K (Hartree): -455.148584
Free energy at 298.15 K (Hartree): -455.193151
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1647.544332279
Atomization energy at 298.15 K (kcal/mol): -1657.051093629
Atomization enthalpy at 298.15 K (kcal/mol): -1666.534009637
Atomization free energy at 298.15 K (kcal/mol): -1532.560210628