Molecule SMILES: C1C(CN1C=O)(CO)O
Rotational constants A, B, C (GHz): 3.96178, 0.87949, 0.84575
Dipole moment mu (Debye): 5.2995
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1387.0694
Zero-point vibrational energy (Hartree): 0.146175
Internal energy at 0 K (Hartree): -476.221448
Internal energy at 298.15 K (Hartree): -476.211971
Enthalpy at 298.15 K (Hartree): -476.211027
Free energy at 298.15 K (Hartree): -476.257228
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1699.0013252971
Atomization energy at 298.15 K (kcal/mol): -1709.051509441
Atomization enthalpy at 298.15 K (kcal/mol): -1719.127421454
Atomization free energy at 298.15 K (kcal/mol): -1578.064025763