Molecule SMILES: NC1=C(C=O)C(O)CC1
Rotational constants A, B, C (GHz): 2.18753, 1.61632, 0.96867
Dipole moment mu (Debye): 6.0513
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1187.5295
Zero-point vibrational energy (Hartree): 0.148157
Internal energy at 0 K (Hartree): -439.123467
Internal energy at 298.15 K (Hartree): -439.114677
Enthalpy at 298.15 K (Hartree): -439.113733
Free energy at 298.15 K (Hartree): -439.156756
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1774.193218731
Atomization energy at 298.15 K (kcal/mol): -1784.675129067
Atomization enthalpy at 298.15 K (kcal/mol): -1794.7510410801
Atomization free energy at 298.15 K (kcal/mol): -1651.94881795