Molecule SMILES: CC1NC(=O)C(O)C1C
Rotational constants A, B, C (GHz): 2.31783, 1.53557, 1.18113
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1128.503
Zero-point vibrational energy (Hartree): 0.171537
Internal energy at 0 K (Hartree): -440.337118
Internal energy at 298.15 K (Hartree): -440.327948
Enthalpy at 298.15 K (Hartree): -440.327004
Free energy at 298.15 K (Hartree): -440.370619
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1907.918524176
Atomization energy at 298.15 K (kcal/mol): -1919.93908658
Atomization enthalpy at 298.15 K (kcal/mol): -1931.200990603
Atomization free energy at 298.15 K (kcal/mol): -1772.436193531