Molecule SMILES: CC(=NO)CC(=NO)C
Rotational constants A, B, C (GHz): 3.51536, 0.80412, 0.74369
Dipole moment mu (Debye): 0.227
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1551.2606
Zero-point vibrational energy (Hartree): 0.155061
Internal energy at 0 K (Hartree): -456.274359
Internal energy at 298.15 K (Hartree): -456.263447
Enthalpy at 298.15 K (Hartree): -456.262503
Free energy at 298.15 K (Hartree): -456.31175
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -1719.9325155011
Atomization energy at 298.15 K (kcal/mol): -1729.970776974
Atomization enthalpy at 298.15 K (kcal/mol): -1740.6396849921
Atomization free energy at 298.15 K (kcal/mol): -1593.2685688331