Molecule SMILES: CC1(O)C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.59934, 1.56163, 1.27122
Dipole moment mu (Debye): 1.6608
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1021.1032
Zero-point vibrational energy (Hartree): 0.121567
Internal energy at 0 K (Hartree): -474.979754
Internal energy at 298.15 K (Hartree): -474.971019
Enthalpy at 298.15 K (Hartree): -474.970075
Free energy at 298.15 K (Hartree): -475.012542
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1547.6787849651
Atomization energy at 298.15 K (kcal/mol): -1556.417475299
Atomization enthalpy at 298.15 K (kcal/mol): -1565.3073953021
Atomization free energy at 298.15 K (kcal/mol): -1438.234940275