Molecule SMILES: C1CN=C2OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.06349, 2.03773, 1.54392
Dipole moment mu (Debye): 3.9397
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 860.7675
Zero-point vibrational energy (Hartree): 0.125972
Internal energy at 0 K (Hartree): -437.802904
Internal energy at 298.15 K (Hartree): -437.796492
Enthalpy at 298.15 K (Hartree): -437.795548
Free energy at 298.15 K (Hartree): -437.833388
Heat capacity at 298.15 K (cal/mol K): 26.301
Atomization energy at 0 K (kcal/mol): -1573.3796710781
Atomization energy at 298.15 K (kcal/mol): -1583.576692328
Atomization enthalpy at 298.15 K (kcal/mol): -1592.466612331
Atomization free energy at 298.15 K (kcal/mol): -1462.746069324