Molecule SMILES: CCC1CN=COCO1
Rotational constants A, B, C (GHz): 3.25657, 1.16531, 0.90434
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1307.9255
Zero-point vibrational energy (Hartree): 0.171755
Internal energy at 0 K (Hartree): -440.292588
Internal energy at 298.15 K (Hartree): -440.283733
Enthalpy at 298.15 K (Hartree): -440.282789
Free energy at 298.15 K (Hartree): -440.326536
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1879.9755484061
Atomization energy at 298.15 K (kcal/mol): -1892.193776145
Atomization enthalpy at 298.15 K (kcal/mol): -1903.455680168
Atomization free energy at 298.15 K (kcal/mol): -1744.773714284