Molecule SMILES: CC1NC(=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.36585, 1.57173, 1.19366
Dipole moment mu (Debye): 1.639
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1074.5248
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -476.264108
Internal energy at 298.15 K (Hartree): -476.255219
Enthalpy at 298.15 K (Hartree): -476.254275
Free energy at 298.15 K (Hartree): -476.2975
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1725.7708592371
Atomization energy at 298.15 K (kcal/mol): -1736.190018673
Atomization enthalpy at 298.15 K (kcal/mol): -1746.265930686
Atomization free energy at 298.15 K (kcal/mol): -1603.335068211