Molecule SMILES: CC12NC1C1(O)C(O)C21
Rotational constants A, B, C (GHz): 2.39799, 1.59783, 1.26531
Dipole moment mu (Debye): 2.824
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1061.9722
Zero-point vibrational energy (Hartree): 0.146226
Internal energy at 0 K (Hartree): -438.991779
Internal energy at 298.15 K (Hartree): -438.983457
Enthalpy at 298.15 K (Hartree): -438.982512
Free energy at 298.15 K (Hartree): -439.024016
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1691.5578135391
Atomization energy at 298.15 K (kcal/mol): -1702.333398087
Atomization enthalpy at 298.15 K (kcal/mol): -1712.408682591
Atomization free energy at 298.15 K (kcal/mol): -1568.65327329