Molecule SMILES: O=C1OC2CCN=C2O1
Rotational constants A, B, C (GHz): 4.50647, 1.37285, 1.10607
Dipole moment mu (Debye): 4.6104
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1023.5418
Zero-point vibrational energy (Hartree): 0.10345
Internal energy at 0 K (Hartree): -473.876107
Internal energy at 298.15 K (Hartree): -473.869685
Enthalpy at 298.15 K (Hartree): -473.868741
Free energy at 298.15 K (Hartree): -473.907124
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1482.9819795561
Atomization energy at 298.15 K (kcal/mol): -1491.394992719
Atomization enthalpy at 298.15 K (kcal/mol): -1499.098920712
Atomization free energy at 298.15 K (kcal/mol): -1385.7977781991