Molecule SMILES: CC12NC3C(C1O)C23O
Rotational constants A, B, C (GHz): 2.42908, 1.67899, 1.41447
Dipole moment mu (Debye): 3.4571
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 996.9328
Zero-point vibrational energy (Hartree): 0.147513
Internal energy at 0 K (Hartree): -439.012336
Internal energy at 298.15 K (Hartree): -439.004221
Enthalpy at 298.15 K (Hartree): -439.003277
Free energy at 298.15 K (Hartree): -439.044401
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1704.457516052
Atomization energy at 298.15 K (kcal/mol): -1715.362994963
Atomization enthalpy at 298.15 K (kcal/mol): -1725.438906976
Atomization free energy at 298.15 K (kcal/mol): -1581.445044255