Molecule SMILES: OC1CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.79084, 2.36827, 1.54167
Dipole moment mu (Debye): 2.6761
Isotropic polarizability alpha (Bohr^3): 56.96
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 816.9323
Zero-point vibrational energy (Hartree): 0.120634
Internal energy at 0 K (Hartree): -436.976757
Internal energy at 298.15 K (Hartree): -436.969625
Enthalpy at 298.15 K (Hartree): -436.96868
Free energy at 298.15 K (Hartree): -437.007976
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1449.6461914401
Atomization energy at 298.15 K (kcal/mol): -1458.5015984481
Atomization enthalpy at 298.15 K (kcal/mol): -1466.798522446
Atomization free energy at 298.15 K (kcal/mol): -1348.344903534