Molecule SMILES: C1C(CN1C(=O)CO)O
Rotational constants A, B, C (GHz): 4.45745, 0.82856, 0.73422
Dipole moment mu (Debye): 5.1915
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1504.0796
Zero-point vibrational energy (Hartree): 0.146343
Internal energy at 0 K (Hartree): -476.224767
Internal energy at 298.15 K (Hartree): -476.21525
Enthalpy at 298.15 K (Hartree): -476.214306
Free energy at 298.15 K (Hartree): -476.260482
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1701.084027668
Atomization energy at 298.15 K (kcal/mol): -1711.109111452
Atomization enthalpy at 298.15 K (kcal/mol): -1721.1850234651
Atomization free energy at 298.15 K (kcal/mol): -1580.1059400491