Molecule SMILES: CC1NC(=O)C1(O)C=O
Rotational constants A, B, C (GHz): 1.83622, 1.66577, 1.35534
Dipole moment mu (Debye): 3.0272
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1054.0784
Zero-point vibrational energy (Hartree): 0.121382
Internal energy at 0 K (Hartree): -475.048023
Internal energy at 298.15 K (Hartree): -475.038617
Enthalpy at 298.15 K (Hartree): -475.037673
Free energy at 298.15 K (Hartree): -475.082331
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1590.5181968861
Atomization energy at 298.15 K (kcal/mol): -1598.835828681
Atomization enthalpy at 298.15 K (kcal/mol): -1607.725748684
Atomization free energy at 298.15 K (kcal/mol): -1482.028165876