Molecule SMILES: NC(=O)CC1C(O)C1O
Rotational constants A, B, C (GHz): 3.05694, 1.05007, 0.90645
Dipole moment mu (Debye): 5.4201
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1292.2007
Zero-point vibrational energy (Hartree): 0.146861
Internal energy at 0 K (Hartree): -476.227524
Internal energy at 298.15 K (Hartree): -476.218069
Enthalpy at 298.15 K (Hartree): -476.217124
Free energy at 298.15 K (Hartree): -476.262259
Heat capacity at 298.15 K (cal/mol K): 35.081
Atomization energy at 0 K (kcal/mol): -1702.8140699811
Atomization energy at 298.15 K (kcal/mol): -1712.8780593231
Atomization enthalpy at 298.15 K (kcal/mol): -1722.953343827
Atomization free energy at 298.15 K (kcal/mol): -1581.221023542