Molecule SMILES: CC(=NO)COC=NC
Rotational constants A, B, C (GHz): 2.90058, 0.75376, 0.68985
Dipole moment mu (Debye): 2.4797
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1708.6966
Zero-point vibrational energy (Hartree): 0.155559
Internal energy at 0 K (Hartree): -456.297919
Internal energy at 298.15 K (Hartree): -456.287164
Enthalpy at 298.15 K (Hartree): -456.28622
Free energy at 298.15 K (Hartree): -456.335445
Heat capacity at 298.15 K (cal/mol K): 36.729
Atomization energy at 0 K (kcal/mol): -1734.716627541
Atomization energy at 298.15 K (kcal/mol): -1744.853407927
Atomization enthalpy at 298.15 K (kcal/mol): -1755.522315945
Atomization free energy at 298.15 K (kcal/mol): -1608.137394588