Molecule SMILES: NC(=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.80617, 2.08578, 1.45816
Dipole moment mu (Debye): 4.0755
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 863.3422
Zero-point vibrational energy (Hartree): 0.117929
Internal energy at 0 K (Hartree): -436.952479
Internal energy at 298.15 K (Hartree): -436.94459
Enthalpy at 298.15 K (Hartree): -436.943645
Free energy at 298.15 K (Hartree): -436.984226
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1434.411527938
Atomization energy at 298.15 K (kcal/mol): -1442.791910633
Atomization enthalpy at 298.15 K (kcal/mol): -1451.088834631
Atomization free energy at 298.15 K (kcal/mol): -1333.441564784