Molecule SMILES: OC1CNC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.8465, 1.28772, 0.92657
Dipole moment mu (Debye): 4.5245
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1215.5048
Zero-point vibrational energy (Hartree): 0.149139
Internal energy at 0 K (Hartree): -476.262401
Internal energy at 298.15 K (Hartree): -476.253928
Enthalpy at 298.15 K (Hartree): -476.252984
Free energy at 298.15 K (Hartree): -476.295415
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1724.6997013741
Atomization energy at 298.15 K (kcal/mol): -1735.379904554
Atomization enthalpy at 298.15 K (kcal/mol): -1745.4558165671
Atomization free energy at 298.15 K (kcal/mol): -1602.026711946