Molecule SMILES: C1N=COC2OC=NC12
Rotational constants A, B, C (GHz): 3.62028, 1.66949, 1.19716
Dipole moment mu (Debye): 0.8552
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 955.2526
Zero-point vibrational energy (Hartree): 0.116295
Internal energy at 0 K (Hartree): -453.948266
Internal energy at 298.15 K (Hartree): -453.941947
Enthalpy at 298.15 K (Hartree): -453.941003
Free energy at 298.15 K (Hartree): -453.978997
Heat capacity at 298.15 K (cal/mol K): 24.798
Atomization energy at 0 K (kcal/mol): -1515.991462992
Atomization energy at 298.15 K (kcal/mol): -1525.357662326
Atomization enthalpy at 298.15 K (kcal/mol): -1533.654586324
Atomization free energy at 298.15 K (kcal/mol): -1411.890229928