Molecule SMILES: CC1(CC1)N=COC=O
Rotational constants A, B, C (GHz): 4.22544, 0.74382, 0.7154
Dipole moment mu (Debye): 3.8785
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1610.4137
Zero-point vibrational energy (Hartree): 0.14492
Internal energy at 0 K (Hartree): -439.092988
Internal energy at 298.15 K (Hartree): -439.0835
Enthalpy at 298.15 K (Hartree): -439.082556
Free energy at 298.15 K (Hartree): -439.128242
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1755.06737192
Atomization energy at 298.15 K (kcal/mol): -1765.1112809741
Atomization enthalpy at 298.15 K (kcal/mol): -1775.1871929871
Atomization free energy at 298.15 K (kcal/mol): -1634.056026324