Molecule SMILES: CNC1(C=O)C(O)C1O
Rotational constants A, B, C (GHz): 1.83493, 1.56108, 1.17898
Dipole moment mu (Debye): 3.3584
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1142.9235
Zero-point vibrational energy (Hartree): 0.144716
Internal energy at 0 K (Hartree): -476.189153
Internal energy at 298.15 K (Hartree): -476.179195
Enthalpy at 298.15 K (Hartree): -476.178251
Free energy at 298.15 K (Hartree): -476.223597
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1678.735922142
Atomization energy at 298.15 K (kcal/mol): -1688.484274457
Atomization enthalpy at 298.15 K (kcal/mol): -1698.56018647
Atomization free energy at 298.15 K (kcal/mol): -1556.960270584