Molecule SMILES: CC(=NO)CN=COC
Rotational constants A, B, C (GHz): 3.05487, 0.79218, 0.63645
Dipole moment mu (Debye): 2.4667
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1737.2004
Zero-point vibrational energy (Hartree): 0.155255
Internal energy at 0 K (Hartree): -456.290387
Internal energy at 298.15 K (Hartree): -456.279333
Enthalpy at 298.15 K (Hartree): -456.278389
Free energy at 298.15 K (Hartree): -456.328242
Heat capacity at 298.15 K (cal/mol K): 37.133
Atomization energy at 0 K (kcal/mol): -1729.9902297531
Atomization energy at 298.15 K (kcal/mol): -1739.939384948
Atomization enthalpy at 298.15 K (kcal/mol): -1750.608292966
Atomization free energy at 298.15 K (kcal/mol): -1603.617447261